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Oct 21

AnyMaker: Zero-shot General Object Customization via Decoupled Dual-Level ID Injection

Text-to-image based object customization, aiming to generate images with the same identity (ID) as objects of interest in accordance with text prompts and reference images, has made significant progress. However, recent customizing research is dominated by specialized tasks, such as human customization or virtual try-on, leaving a gap in general object customization. To this end, we introduce AnyMaker, an innovative zero-shot object customization framework capable of generating general objects with high ID fidelity and flexible text editability. The efficacy of AnyMaker stems from its novel general ID extraction, dual-level ID injection, and ID-aware decoupling. Specifically, the general ID extraction module extracts sufficient ID information with an ensemble of self-supervised models to tackle the diverse customization tasks for general objects. Then, to provide the diffusion UNet with the extracted ID as much while not damaging the text editability in the generation process, we design a global-local dual-level ID injection module, in which the global-level semantic ID is injected into text descriptions while the local-level ID details are injected directly into the model through newly added cross-attention modules. In addition, we propose an ID-aware decoupling module to disentangle ID-related information from non-ID elements in the extracted representations for high-fidelity generation of both identity and text descriptions. To validate our approach and boost the research of general object customization, we create the first large-scale general ID dataset, Multi-Category ID-Consistent (MC-IDC) dataset, with 315k text-image samples and 10k categories. Experiments show that AnyMaker presents remarkable performance in general object customization and outperforms specialized methods in corresponding tasks. Code and dataset will be released soon.

  • 10 authors
·
Jun 17, 2024

Orthogonal Matrices for MBAT Vector Symbolic Architectures, and a "Soft" VSA Representation for JSON

Vector Symbolic Architectures (VSAs) give a way to represent a complex object as a single fixed-length vector, so that similar objects have similar vector representations. These vector representations then become easy to use for machine learning or nearest-neighbor search. We review a previously proposed VSA method, MBAT (Matrix Binding of Additive Terms), which uses multiplication by random matrices for binding related terms. However, multiplying by such matrices introduces instabilities which can harm performance. Making the random matrices be orthogonal matrices provably fixes this problem. With respect to larger scale applications, we see how to apply MBAT vector representations for any data expressed in JSON. JSON is used in numerous programming languages to express complex data, but its native format appears highly unsuited for machine learning. Expressing JSON as a fixed-length vector makes it readily usable for machine learning and nearest-neighbor search. Creating such JSON vectors also shows that a VSA needs to employ binding operations that are non-commutative. VSAs are now ready to try with full-scale practical applications, including healthcare, pharmaceuticals, and genomics. Keywords: MBAT (Matrix Binding of Additive Terms), VSA (Vector Symbolic Architecture), HDC (Hyperdimensional Computing), Distributed Representations, Binding, Orthogonal Matrices, Recurrent Connections, Machine Learning, Search, JSON, VSA Applications

  • 1 authors
·
Feb 8, 2022

DocXPand-25k: a large and diverse benchmark dataset for identity documents analysis

Identity document (ID) image analysis has become essential for many online services, like bank account opening or insurance subscription. In recent years, much research has been conducted on subjects like document localization, text recognition and fraud detection, to achieve a level of accuracy reliable enough to automatize identity verification. However, there are only a few available datasets to benchmark ID analysis methods, mainly because of privacy restrictions, security requirements and legal reasons. In this paper, we present the DocXPand-25k dataset, which consists of 24,994 richly labeled IDs images, generated using custom-made vectorial templates representing nine fictitious ID designs, including four identity cards, two residence permits and three passports designs. These synthetic IDs feature artificially generated personal information (names, dates, identifiers, faces, barcodes, ...), and present a rich diversity in the visual layouts and textual contents. We collected about 5.8k diverse backgrounds coming from real-world photos, scans and screenshots of IDs to guarantee the variety of the backgrounds. The software we wrote to generate these images has been published (https://github.com/QuickSign/docxpand/) under the terms of the MIT license, and our dataset has been published (https://github.com/QuickSign/docxpand/releases/tag/v1.0.0) under the terms of the CC-BY-NC-SA 4.0 License.

  • 5 authors
·
Jul 30, 2024

Large-scale Training Data Search for Object Re-identification

We consider a scenario where we have access to the target domain, but cannot afford on-the-fly training data annotation, and instead would like to construct an alternative training set from a large-scale data pool such that a competitive model can be obtained. We propose a search and pruning (SnP) solution to this training data search problem, tailored to object re-identification (re-ID), an application aiming to match the same object captured by different cameras. Specifically, the search stage identifies and merges clusters of source identities which exhibit similar distributions with the target domain. The second stage, subject to a budget, then selects identities and their images from the Stage I output, to control the size of the resulting training set for efficient training. The two steps provide us with training sets 80\% smaller than the source pool while achieving a similar or even higher re-ID accuracy. These training sets are also shown to be superior to a few existing search methods such as random sampling and greedy sampling under the same budget on training data size. If we release the budget, training sets resulting from the first stage alone allow even higher re-ID accuracy. We provide interesting discussions on the specificity of our method to the re-ID problem and particularly its role in bridging the re-ID domain gap. The code is available at https://github.com/yorkeyao/SnP.

  • 4 authors
·
Mar 28, 2023

DAS: Dual-Aligned Semantic IDs Empowered Industrial Recommender System

Semantic IDs are discrete identifiers generated by quantizing the Multi-modal Large Language Models (MLLMs) embeddings, enabling efficient multi-modal content integration in recommendation systems. However, their lack of collaborative signals results in a misalignment with downstream discriminative and generative recommendation objectives. Recent studies have introduced various alignment mechanisms to address this problem, but their two-stage framework design still leads to two main limitations: (1) inevitable information loss during alignment, and (2) inflexibility in applying adaptive alignment strategies, consequently constraining the mutual information maximization during the alignment process. To address these limitations, we propose a novel and flexible one-stage Dual-Aligned Semantic IDs (DAS) method that simultaneously optimizes quantization and alignment, preserving semantic integrity and alignment quality while avoiding the information loss typically associated with two-stage methods. Meanwhile, DAS achieves more efficient alignment between the semantic IDs and collaborative signals, with the following two innovative and effective approaches: (1) Multi-view Constrative Alignment: To maximize mutual information between semantic IDs and collaborative signals, we first incorporate an ID-based CF debias module, and then design three effective contrastive alignment methods: dual user-to-item (u2i), dual item-to-item/user-to-user (i2i/u2u), and dual co-occurrence item-to-item/user-to-user (i2i/u2u). (2) Dual Learning: By aligning the dual quantizations of users and ads, the constructed semantic IDs for users and ads achieve stronger alignment. Finally, we conduct extensive offline experiments and online A/B tests to evaluate DAS's effectiveness, which is now successfully deployed across various advertising scenarios at Kuaishou App, serving over 400 million users daily.

  • 6 authors
·
Aug 14

ID-Aligner: Enhancing Identity-Preserving Text-to-Image Generation with Reward Feedback Learning

The rapid development of diffusion models has triggered diverse applications. Identity-preserving text-to-image generation (ID-T2I) particularly has received significant attention due to its wide range of application scenarios like AI portrait and advertising. While existing ID-T2I methods have demonstrated impressive results, several key challenges remain: (1) It is hard to maintain the identity characteristics of reference portraits accurately, (2) The generated images lack aesthetic appeal especially while enforcing identity retention, and (3) There is a limitation that cannot be compatible with LoRA-based and Adapter-based methods simultaneously. To address these issues, we present ID-Aligner, a general feedback learning framework to enhance ID-T2I performance. To resolve identity features lost, we introduce identity consistency reward fine-tuning to utilize the feedback from face detection and recognition models to improve generated identity preservation. Furthermore, we propose identity aesthetic reward fine-tuning leveraging rewards from human-annotated preference data and automatically constructed feedback on character structure generation to provide aesthetic tuning signals. Thanks to its universal feedback fine-tuning framework, our method can be readily applied to both LoRA and Adapter models, achieving consistent performance gains. Extensive experiments on SD1.5 and SDXL diffusion models validate the effectiveness of our approach. Project Page: \url{https://idaligner.github.io/}

  • 6 authors
·
Apr 23, 2024 1

Token Merging for Training-Free Semantic Binding in Text-to-Image Synthesis

Although text-to-image (T2I) models exhibit remarkable generation capabilities, they frequently fail to accurately bind semantically related objects or attributes in the input prompts; a challenge termed semantic binding. Previous approaches either involve intensive fine-tuning of the entire T2I model or require users or large language models to specify generation layouts, adding complexity. In this paper, we define semantic binding as the task of associating a given object with its attribute, termed attribute binding, or linking it to other related sub-objects, referred to as object binding. We introduce a novel method called Token Merging (ToMe), which enhances semantic binding by aggregating relevant tokens into a single composite token. This ensures that the object, its attributes and sub-objects all share the same cross-attention map. Additionally, to address potential confusion among main objects with complex textual prompts, we propose end token substitution as a complementary strategy. To further refine our approach in the initial stages of T2I generation, where layouts are determined, we incorporate two auxiliary losses, an entropy loss and a semantic binding loss, to iteratively update the composite token to improve the generation integrity. We conducted extensive experiments to validate the effectiveness of ToMe, comparing it against various existing methods on the T2I-CompBench and our proposed GPT-4o object binding benchmark. Our method is particularly effective in complex scenarios that involve multiple objects and attributes, which previous methods often fail to address. The code will be publicly available at https://github.com/hutaihang/ToMe.

  • 9 authors
·
Nov 11, 2024

SeFi-IDE: Semantic-Fidelity Identity Embedding for Personalized Diffusion-Based Generation

Advanced diffusion-based Text-to-Image (T2I) models, such as the Stable Diffusion Model, have made significant progress in generating diverse and high-quality images using text prompts alone. However, T2I models are unable to accurately map identities (IDs) when non-famous users require personalized image generation. The main problem is that existing T2I models do not learn the ID-image alignments of new users. The previous methods either failed to accurately fit the face region or lost the interactive generative ability with other existing concepts in T2I models (i.e., unable to generate other concepts described in given prompts such as scenes, actions, and facial attributes). In this paper, we focus on accurate and semantic-fidelity ID embedding into the Stable Diffusion Model for personalized generation. We address this challenge from two perspectives: face-wise region fitting, and semantic-fidelity token optimization. Specifically, we first visualize the attention overfit problem, and propose a face-wise attention loss to fit the face region instead of the whole target image. This key trick significantly enhances the ID accuracy and interactive generative ability with other existing concepts. Then, we optimize one ID representation as multiple per-stage tokens where each token contains two disentangled features. This expansion of the textual conditioning space enhances semantic-fidelity control. Extensive experiments validate that our results exhibit superior ID accuracy and manipulation ability compared to previous methods.

  • 4 authors
·
Jan 31, 2024

Reprogramming Pretrained Language Models for Antibody Sequence Infilling

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency. Unique to antibodies, designing the complementarity-determining region (CDR), which determines the antigen binding affinity and specificity, creates its own unique challenges. Recent deep learning models have shown impressive results, however the limited number of known antibody sequence/structure pairs frequently leads to degraded performance, particularly lacking diversity in the generated sequences. In our work we address this challenge by leveraging Model Reprogramming (MR), which repurposes pretrained models on a source language to adapt to the tasks that are in a different language and have scarce data - where it may be difficult to train a high-performing model from scratch or effectively fine-tune an existing pre-trained model on the specific task. Specifically, we introduce ReprogBert in which a pretrained English language model is repurposed for protein sequence infilling - thus considers cross-language adaptation using less data. Results on antibody design benchmarks show that our model on low-resourced antibody sequence dataset provides highly diverse CDR sequences, up to more than a two-fold increase of diversity over the baselines, without losing structural integrity and naturalness. The generated sequences also demonstrate enhanced antigen binding specificity and virus neutralization ability. Code is available at https://github.com/IBM/ReprogBERT

  • 7 authors
·
Oct 5, 2022

Stable Vectorization of Multiparameter Persistent Homology using Signed Barcodes as Measures

Persistent homology (PH) provides topological descriptors for geometric data, such as weighted graphs, which are interpretable, stable to perturbations, and invariant under, e.g., relabeling. Most applications of PH focus on the one-parameter case -- where the descriptors summarize the changes in topology of data as it is filtered by a single quantity of interest -- and there is now a wide array of methods enabling the use of one-parameter PH descriptors in data science, which rely on the stable vectorization of these descriptors as elements of a Hilbert space. Although the multiparameter PH (MPH) of data that is filtered by several quantities of interest encodes much richer information than its one-parameter counterpart, the scarceness of stability results for MPH descriptors has so far limited the available options for the stable vectorization of MPH. In this paper, we aim to bring together the best of both worlds by showing how the interpretation of signed barcodes -- a recent family of MPH descriptors -- as signed measures leads to natural extensions of vectorization strategies from one parameter to multiple parameters. The resulting feature vectors are easy to define and to compute, and provably stable. While, as a proof of concept, we focus on simple choices of signed barcodes and vectorizations, we already see notable performance improvements when comparing our feature vectors to state-of-the-art topology-based methods on various types of data.

  • 5 authors
·
Jun 6, 2023

Better Generalization with Semantic IDs: A Case Study in Ranking for Recommendations

Randomly-hashed item ids are used ubiquitously in recommendation models. However, the learned representations from random hashing prevents generalization across similar items, causing problems of learning unseen and long-tail items, especially when item corpus is large, power-law distributed, and evolving dynamically. In this paper, we propose using content-derived features as a replacement for random ids. We show that simply replacing ID features with content-based embeddings can cause a drop in quality due to reduced memorization capability. To strike a good balance of memorization and generalization, we propose to use Semantic IDs -- a compact discrete item representation learned from frozen content embeddings using RQ-VAE that captures the hierarchy of concepts in items -- as a replacement for random item ids. Similar to content embeddings, the compactness of Semantic IDs poses a problem of easy adaption in recommendation models. We propose novel methods for adapting Semantic IDs in industry-scale ranking models, through hashing sub-pieces of of the Semantic-ID sequences. In particular, we find that the SentencePiece model that is commonly used in LLM tokenization outperforms manually crafted pieces such as N-grams. To the end, we evaluate our approaches in a real-world ranking model for YouTube recommendations. Our experiments demonstrate that Semantic IDs can replace the direct use of video IDs by improving the generalization ability on new and long-tail item slices without sacrificing overall model quality.

  • 12 authors
·
Jun 13, 2023

FABind: Fast and Accurate Protein-Ligand Binding

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose FABind, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding. FABind incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed FABind demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at https://github.com/QizhiPei/FABind

  • 10 authors
·
Oct 10, 2023

FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction

Predicting drug-target interaction (DTI) is critical in the drug discovery process. Despite remarkable advances in recent DTI models through the integration of representations from diverse drug and target encoders, such models often struggle to capture the fine-grained interactions between drugs and protein, i.e. the binding of specific drug atoms (or substructures) and key amino acids of proteins, which is crucial for understanding the binding mechanisms and optimising drug design. To address this issue, this paper introduces a novel model, called FusionDTI, which uses a token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction. In particular, our FusionDTI model uses the SELFIES representation of drugs to mitigate sequence fragment invalidation and incorporates the structure-aware (SA) vocabulary of target proteins to address the limitation of amino acid sequences in structural information, additionally leveraging pre-trained language models extensively trained on large-scale biomedical datasets as encoders to capture the complex information of drugs and targets. Experiments on three well-known benchmark datasets show that our proposed FusionDTI model achieves the best performance in DTI prediction compared with seven existing state-of-the-art baselines. Furthermore, our case study indicates that FusionDTI could highlight the potential binding sites, enhancing the explainability of the DTI prediction.

  • 4 authors
·
Jun 3, 2024

Infinite-ID: Identity-preserved Personalization via ID-semantics Decoupling Paradigm

Drawing on recent advancements in diffusion models for text-to-image generation, identity-preserved personalization has made significant progress in accurately capturing specific identities with just a single reference image. However, existing methods primarily integrate reference images within the text embedding space, leading to a complex entanglement of image and text information, which poses challenges for preserving both identity fidelity and semantic consistency. To tackle this challenge, we propose Infinite-ID, an ID-semantics decoupling paradigm for identity-preserved personalization. Specifically, we introduce identity-enhanced training, incorporating an additional image cross-attention module to capture sufficient ID information while deactivating the original text cross-attention module of the diffusion model. This ensures that the image stream faithfully represents the identity provided by the reference image while mitigating interference from textual input. Additionally, we introduce a feature interaction mechanism that combines a mixed attention module with an AdaIN-mean operation to seamlessly merge the two streams. This mechanism not only enhances the fidelity of identity and semantic consistency but also enables convenient control over the styles of the generated images. Extensive experimental results on both raw photo generation and style image generation demonstrate the superior performance of our proposed method.

  • 5 authors
·
Mar 18, 2024 5

AVIDa-hIL6: A Large-Scale VHH Dataset Produced from an Immunized Alpaca for Predicting Antigen-Antibody Interactions

Antibodies have become an important class of therapeutic agents to treat human diseases. To accelerate therapeutic antibody discovery, computational methods, especially machine learning, have attracted considerable interest for predicting specific interactions between antibody candidates and target antigens such as viruses and bacteria. However, the publicly available datasets in existing works have notable limitations, such as small sizes and the lack of non-binding samples and exact amino acid sequences. To overcome these limitations, we have developed AVIDa-hIL6, a large-scale dataset for predicting antigen-antibody interactions in the variable domain of heavy chain of heavy chain antibodies (VHHs), produced from an alpaca immunized with the human interleukin-6 (IL-6) protein, as antigens. By leveraging the simple structure of VHHs, which facilitates identification of full-length amino acid sequences by DNA sequencing technology, AVIDa-hIL6 contains 573,891 antigen-VHH pairs with amino acid sequences. All the antigen-VHH pairs have reliable labels for binding or non-binding, as generated by a novel labeling method. Furthermore, via introduction of artificial mutations, AVIDa-hIL6 contains 30 different mutants in addition to wild-type IL-6 protein. This characteristic provides opportunities to develop machine learning models for predicting changes in antibody binding by antigen mutations. We report experimental benchmark results on AVIDa-hIL6 by using neural network-based baseline models. The results indicate that the existing models have potential, but further research is needed to generalize them to predict effective antibodies against unknown mutants. The dataset is available at https://avida-hil6.cognanous.com.

  • 11 authors
·
Jun 5, 2023

ID-Animator: Zero-Shot Identity-Preserving Human Video Generation

Generating high fidelity human video with specified identities has attracted significant attention in the content generation community. However, existing techniques struggle to strike a balance between training efficiency and identity preservation, either requiring tedious case-by-case finetuning or usually missing the identity details in video generation process. In this study, we present ID-Animator, a zero-shot human-video generation approach that can perform personalized video generation given single reference facial image without further training. ID-Animator inherits existing diffusion-based video generation backbones with a face adapter to encode the ID-relevant embeddings from learnable facial latent queries. To facilitate the extraction of identity information in video generation, we introduce an ID-oriented dataset construction pipeline, which incorporates decoupled human attribute and action captioning technique from a constructed facial image pool. Based on this pipeline, a random face reference training method is further devised to precisely capture the ID-relevant embeddings from reference images, thus improving the fidelity and generalization capacity of our model for ID-specific video generation. Extensive experiments demonstrate the superiority of ID-Animator to generate personalized human videos over previous models. Moreover, our method is highly compatible with popular pre-trained T2V models like animatediff and various community backbone models, showing high extendability in real-world applications for video generation where identity preservation is highly desired. Our codes and checkpoints will be released at https://github.com/ID-Animator/ID-Animator.

  • 9 authors
·
Apr 23, 2024

Generalizable Origin Identification for Text-Guided Image-to-Image Diffusion Models

Text-guided image-to-image diffusion models excel in translating images based on textual prompts, allowing for precise and creative visual modifications. However, such a powerful technique can be misused for spreading misinformation, infringing on copyrights, and evading content tracing. This motivates us to introduce the task of origin IDentification for text-guided Image-to-image Diffusion models (ID^2), aiming to retrieve the original image of a given translated query. A straightforward solution to ID^2 involves training a specialized deep embedding model to extract and compare features from both query and reference images. However, due to visual discrepancy across generations produced by different diffusion models, this similarity-based approach fails when training on images from one model and testing on those from another, limiting its effectiveness in real-world applications. To solve this challenge of the proposed ID^2 task, we contribute the first dataset and a theoretically guaranteed method, both emphasizing generalizability. The curated dataset, OriPID, contains abundant Origins and guided Prompts, which can be used to train and test potential IDentification models across various diffusion models. In the method section, we first prove the existence of a linear transformation that minimizes the distance between the pre-trained Variational Autoencoder (VAE) embeddings of generated samples and their origins. Subsequently, it is demonstrated that such a simple linear transformation can be generalized across different diffusion models. Experimental results show that the proposed method achieves satisfying generalization performance, significantly surpassing similarity-based methods (+31.6% mAP), even those with generalization designs.

  • 6 authors
·
Jan 4 2

Magic-Me: Identity-Specific Video Customized Diffusion

Creating content for a specific identity (ID) has shown significant interest in the field of generative models. In the field of text-to-image generation (T2I), subject-driven content generation has achieved great progress with the ID in the images controllable. However, extending it to video generation is not well explored. In this work, we propose a simple yet effective subject identity controllable video generation framework, termed Video Custom Diffusion (VCD). With a specified subject ID defined by a few images, VCD reinforces the identity information extraction and injects frame-wise correlation at the initialization stage for stable video outputs with identity preserved to a large extent. To achieve this, we propose three novel components that are essential for high-quality ID preservation: 1) an ID module trained with the cropped identity by prompt-to-segmentation to disentangle the ID information and the background noise for more accurate ID token learning; 2) a text-to-video (T2V) VCD module with 3D Gaussian Noise Prior for better inter-frame consistency and 3) video-to-video (V2V) Face VCD and Tiled VCD modules to deblur the face and upscale the video for higher resolution. Despite its simplicity, we conducted extensive experiments to verify that VCD is able to generate stable and high-quality videos with better ID over the selected strong baselines. Besides, due to the transferability of the ID module, VCD is also working well with finetuned text-to-image models available publically, further improving its usability. The codes are available at https://github.com/Zhen-Dong/Magic-Me.

  • 9 authors
·
Feb 14, 2024 2

ConsistentID: Portrait Generation with Multimodal Fine-Grained Identity Preserving

Diffusion-based technologies have made significant strides, particularly in personalized and customized facialgeneration. However, existing methods face challenges in achieving high-fidelity and detailed identity (ID)consistency, primarily due to insufficient fine-grained control over facial areas and the lack of a comprehensive strategy for ID preservation by fully considering intricate facial details and the overall face. To address these limitations, we introduce ConsistentID, an innovative method crafted for diverseidentity-preserving portrait generation under fine-grained multimodal facial prompts, utilizing only a single reference image. ConsistentID comprises two key components: a multimodal facial prompt generator that combines facial features, corresponding facial descriptions and the overall facial context to enhance precision in facial details, and an ID-preservation network optimized through the facial attention localization strategy, aimed at preserving ID consistency in facial regions. Together, these components significantly enhance the accuracy of ID preservation by introducing fine-grained multimodal ID information from facial regions. To facilitate training of ConsistentID, we present a fine-grained portrait dataset, FGID, with over 500,000 facial images, offering greater diversity and comprehensiveness than existing public facial datasets. % such as LAION-Face, CelebA, FFHQ, and SFHQ. Experimental results substantiate that our ConsistentID achieves exceptional precision and diversity in personalized facial generation, surpassing existing methods in the MyStyle dataset. Furthermore, while ConsistentID introduces more multimodal ID information, it maintains a fast inference speed during generation.

  • 11 authors
·
Apr 25, 2024 1

Diffusion Sequence Models for Enhanced Protein Representation and Generation

Proteins are fundamental to biology, executing diverse functions through complex physicochemical interactions, and they hold transformative potential across medicine, materials science, and environmental applications. Protein Language Models (pLMs) aim to unlock insights from the vast space of unlabeled protein sequences by learning rich, semantic representations from primary sequences via masked language modeling. However, these models typically exhibit limited generative capacity. In this work, we introduce the Diffusion Sequence Model (DSM), a novel pLM trained with masked diffusion to enable both high-quality representation learning and generative protein design. DSM builds upon the ESM2 architecture by incorporating a masked forward diffusion process inspired by the LLaDA framework. After training, DSM is capable of generating diverse, biomimetic sequences that align with expected amino acid compositions, secondary structures, and predicted functions, even with 90\% token corruption. Furthermore, DSM's learned representations match or exceed those of similarly sized pLMs on downstream tasks. We also introduce DSM(ppi), a variant fine-tuned to generate protein binders by attending to target sequences. We demonstrate DSM(ppi)'s effectiveness on the challenging Bench-tested Binder Benchmark (BenchBB), where both DSM and DSM(ppi) produce candidates with superior predicted binding affinity compared to known binders. Our results establish masked diffusion as a powerful paradigm for unifying protein representation and generation in a single framework.

  • 4 authors
·
Jun 9

Brain-ID: Learning Contrast-agnostic Anatomical Representations for Brain Imaging

Recent learning-based approaches have made astonishing advances in calibrated medical imaging like computerized tomography (CT), yet they struggle to generalize in uncalibrated modalities -- notably magnetic resonance (MR) imaging, where performance is highly sensitive to the differences in MR contrast, resolution, and orientation. This prevents broad applicability to diverse real-world clinical protocols. We introduce Brain-ID, an anatomical representation learning model for brain imaging. With the proposed "mild-to-severe" intra-subject generation, Brain-ID is robust to the subject-specific brain anatomy regardless of the appearance of acquired images (e.g., contrast, deformation, resolution, artifacts). Trained entirely on synthetic data, Brain-ID readily adapts to various downstream tasks through only one layer. We present new metrics to validate the intra- and inter-subject robustness of Brain-ID features, and evaluate their performance on four downstream applications, covering contrast-independent (anatomy reconstruction/contrast synthesis, brain segmentation), and contrast-dependent (super-resolution, bias field estimation) tasks. Extensive experiments on six public datasets demonstrate that Brain-ID achieves state-of-the-art performance in all tasks on different MRI modalities and CT, and more importantly, preserves its performance on low-resolution and small datasets. Code is available at https://github.com/peirong26/Brain-ID.

  • 5 authors
·
Nov 28, 2023

RDesign: Hierarchical Data-efficient Representation Learning for Tertiary Structure-based RNA Design

While artificial intelligence has made remarkable strides in revealing the relationship between biological macromolecules' primary sequence and tertiary structure, designing RNA sequences based on specified tertiary structures remains challenging. Though existing approaches in protein design have thoroughly explored structure-to-sequence dependencies in proteins, RNA design still confronts difficulties due to structural complexity and data scarcity. Moreover, direct transplantation of protein design methodologies into RNA design fails to achieve satisfactory outcomes although sharing similar structural components. In this study, we aim to systematically construct a data-driven RNA design pipeline. We crafted a large, well-curated benchmark dataset and designed a comprehensive structural modeling approach to represent the complex RNA tertiary structure. More importantly, we proposed a hierarchical data-efficient representation learning framework that learns structural representations through contrastive learning at both cluster-level and sample-level to fully leverage the limited data. By constraining data representations within a limited hyperspherical space, the intrinsic relationships between data points could be explicitly imposed. Moreover, we incorporated extracted secondary structures with base pairs as prior knowledge to facilitate the RNA design process. Extensive experiments demonstrate the effectiveness of our proposed method, providing a reliable baseline for future RNA design tasks. The source code and benchmark dataset are available at https://github.com/A4Bio/RDesign.

  • 7 authors
·
Jan 25, 2023

FaceID-6M: A Large-Scale, Open-Source FaceID Customization Dataset

Due to the data-driven nature of current face identity (FaceID) customization methods, all state-of-the-art models rely on large-scale datasets containing millions of high-quality text-image pairs for training. However, none of these datasets are publicly available, which restricts transparency and hinders further advancements in the field. To address this issue, in this paper, we collect and release FaceID-6M, the first large-scale, open-source FaceID dataset containing 6 million high-quality text-image pairs. Filtered from LAION-5B schuhmann2022laion, FaceID-6M undergoes a rigorous image and text filtering steps to ensure dataset quality, including resolution filtering to maintain high-quality images and faces, face filtering to remove images that lack human faces, and keyword-based strategy to retain descriptions containing human-related terms (e.g., nationality, professions and names). Through these cleaning processes, FaceID-6M provides a high-quality dataset optimized for training powerful FaceID customization models, facilitating advancements in the field by offering an open resource for research and development. We conduct extensive experiments to show the effectiveness of our FaceID-6M, demonstrating that models trained on our FaceID-6M dataset achieve performance that is comparable to, and slightly better than currently available industrial models. Additionally, to support and advance research in the FaceID customization community, we make our code, datasets, and models fully publicly available. Our codes, models, and datasets are available at: https://github.com/ShuheSH/FaceID-6M.

  • 11 authors
·
Mar 10

Vec2Face: Scaling Face Dataset Generation with Loosely Constrained Vectors

This paper studies how to synthesize face images of non-existent persons, to create a dataset that allows effective training of face recognition (FR) models. Two important goals are (1) the ability to generate a large number of distinct identities (inter-class separation) with (2) a wide variation in appearance of each identity (intra-class variation). However, existing works 1) are typically limited in how many well-separated identities can be generated and 2) either neglect or use a separate editing model for attribute augmentation. We propose Vec2Face, a holistic model that uses only a sampled vector as input and can flexibly generate and control face images and their attributes. Composed of a feature masked autoencoder and a decoder, Vec2Face is supervised by face image reconstruction and can be conveniently used in inference. Using vectors with low similarity among themselves as inputs, Vec2Face generates well-separated identities. Randomly perturbing an input identity vector within a small range allows Vec2Face to generate faces of the same identity with robust variation in face attributes. It is also possible to generate images with designated attributes by adjusting vector values with a gradient descent method. Vec2Face has efficiently synthesized as many as 300K identities with 15 million total images, whereas 60K is the largest number of identities created in the previous works. FR models trained with the generated HSFace datasets, from 10k to 300k identities, achieve state-of-the-art accuracy, from 92% to 93.52%, on five real-world test sets. For the first time, our model created using a synthetic training set achieves higher accuracy than the model created using a same-scale training set of real face images (on the CALFW test set).

  • 5 authors
·
Sep 4, 2024 1

InstantID: Zero-shot Identity-Preserving Generation in Seconds

There has been significant progress in personalized image synthesis with methods such as Textual Inversion, DreamBooth, and LoRA. Yet, their real-world applicability is hindered by high storage demands, lengthy fine-tuning processes, and the need for multiple reference images. Conversely, existing ID embedding-based methods, while requiring only a single forward inference, face challenges: they either necessitate extensive fine-tuning across numerous model parameters, lack compatibility with community pre-trained models, or fail to maintain high face fidelity. Addressing these limitations, we introduce InstantID, a powerful diffusion model-based solution. Our plug-and-play module adeptly handles image personalization in various styles using just a single facial image, while ensuring high fidelity. To achieve this, we design a novel IdentityNet by imposing strong semantic and weak spatial conditions, integrating facial and landmark images with textual prompts to steer the image generation. InstantID demonstrates exceptional performance and efficiency, proving highly beneficial in real-world applications where identity preservation is paramount. Moreover, our work seamlessly integrates with popular pre-trained text-to-image diffusion models like SD1.5 and SDXL, serving as an adaptable plugin. Our codes and pre-trained checkpoints will be available at https://github.com/InstantID/InstantID.

  • 5 authors
·
Jan 15, 2024 8

ID-Booth: Identity-consistent Face Generation with Diffusion Models

Recent advances in generative modeling have enabled the generation of high-quality synthetic data that is applicable in a variety of domains, including face recognition. Here, state-of-the-art generative models typically rely on conditioning and fine-tuning of powerful pretrained diffusion models to facilitate the synthesis of realistic images of a desired identity. Yet, these models often do not consider the identity of subjects during training, leading to poor consistency between generated and intended identities. In contrast, methods that employ identity-based training objectives tend to overfit on various aspects of the identity, and in turn, lower the diversity of images that can be generated. To address these issues, we present in this paper a novel generative diffusion-based framework, called ID-Booth. ID-Booth consists of a denoising network responsible for data generation, a variational auto-encoder for mapping images to and from a lower-dimensional latent space and a text encoder that allows for prompt-based control over the generation procedure. The framework utilizes a novel triplet identity training objective and enables identity-consistent image generation while retaining the synthesis capabilities of pretrained diffusion models. Experiments with a state-of-the-art latent diffusion model and diverse prompts reveal that our method facilitates better intra-identity consistency and inter-identity separability than competing methods, while achieving higher image diversity. In turn, the produced data allows for effective augmentation of small-scale datasets and training of better-performing recognition models in a privacy-preserving manner. The source code for the ID-Booth framework is publicly available at https://github.com/dariant/ID-Booth.

  • 6 authors
·
Apr 9

RecGPT: A Foundation Model for Sequential Recommendation

This work addresses a fundamental barrier in recommender systems: the inability to generalize across domains without extensive retraining. Traditional ID-based approaches fail entirely in cold-start and cross-domain scenarios where new users or items lack sufficient interaction history. Inspired by foundation models' cross-domain success, we develop a foundation model for sequential recommendation that achieves genuine zero-shot generalization capabilities. Our approach fundamentally departs from existing ID-based methods by deriving item representations exclusively from textual features. This enables immediate embedding of any new item without model retraining. We introduce unified item tokenization with Finite Scalar Quantization that transforms heterogeneous textual descriptions into standardized discrete tokens. This eliminates domain barriers that plague existing systems. Additionally, the framework features hybrid bidirectional-causal attention that captures both intra-item token coherence and inter-item sequential dependencies. An efficient catalog-aware beam search decoder enables real-time token-to-item mapping. Unlike conventional approaches confined to their training domains, RecGPT naturally bridges diverse recommendation contexts through its domain-invariant tokenization mechanism. Comprehensive evaluations across six datasets and industrial scenarios demonstrate consistent performance advantages.

  • 6 authors
·
Jun 6

WithAnyone: Towards Controllable and ID Consistent Image Generation

Identity-consistent generation has become an important focus in text-to-image research, with recent models achieving notable success in producing images aligned with a reference identity. Yet, the scarcity of large-scale paired datasets containing multiple images of the same individual forces most approaches to adopt reconstruction-based training. This reliance often leads to a failure mode we term copy-paste, where the model directly replicates the reference face rather than preserving identity across natural variations in pose, expression, or lighting. Such over-similarity undermines controllability and limits the expressive power of generation. To address these limitations, we (1) construct a large-scale paired dataset MultiID-2M, tailored for multi-person scenarios, providing diverse references for each identity; (2) introduce a benchmark that quantifies both copy-paste artifacts and the trade-off between identity fidelity and variation; and (3) propose a novel training paradigm with a contrastive identity loss that leverages paired data to balance fidelity with diversity. These contributions culminate in WithAnyone, a diffusion-based model that effectively mitigates copy-paste while preserving high identity similarity. Extensive qualitative and quantitative experiments demonstrate that WithAnyone significantly reduces copy-paste artifacts, improves controllability over pose and expression, and maintains strong perceptual quality. User studies further validate that our method achieves high identity fidelity while enabling expressive controllable generation.

stepfun-ai StepFun
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Oct 16 3

Matching Table Metadata with Business Glossaries Using Large Language Models

Enterprises often own large collections of structured data in the form of large databases or an enterprise data lake. Such data collections come with limited metadata and strict access policies that could limit access to the data contents and, therefore, limit the application of classic retrieval and analysis solutions. As a result, there is a need for solutions that can effectively utilize the available metadata. In this paper, we study the problem of matching table metadata to a business glossary containing data labels and descriptions. The resulting matching enables the use of an available or curated business glossary for retrieval and analysis without or before requesting access to the data contents. One solution to this problem is to use manually-defined rules or similarity measures on column names and glossary descriptions (or their vector embeddings) to find the closest match. However, such approaches need to be tuned through manual labeling and cannot handle many business glossaries that contain a combination of simple as well as complex and long descriptions. In this work, we leverage the power of large language models (LLMs) to design generic matching methods that do not require manual tuning and can identify complex relations between column names and glossaries. We propose methods that utilize LLMs in two ways: a) by generating additional context for column names that can aid with matching b) by using LLMs to directly infer if there is a relation between column names and glossary descriptions. Our preliminary experimental results show the effectiveness of our proposed methods.

  • 6 authors
·
Sep 7, 2023 2

Derivative-Free Guidance in Continuous and Discrete Diffusion Models with Soft Value-Based Decoding

Diffusion models excel at capturing the natural design spaces of images, molecules, DNA, RNA, and protein sequences. However, rather than merely generating designs that are natural, we often aim to optimize downstream reward functions while preserving the naturalness of these design spaces. Existing methods for achieving this goal often require ``differentiable'' proxy models (e.g., classifier guidance or DPS) or involve computationally expensive fine-tuning of diffusion models (e.g., classifier-free guidance, RL-based fine-tuning). In our work, we propose a new method to address these challenges. Our algorithm is an iterative sampling method that integrates soft value functions, which looks ahead to how intermediate noisy states lead to high rewards in the future, into the standard inference procedure of pre-trained diffusion models. Notably, our approach avoids fine-tuning generative models and eliminates the need to construct differentiable models. This enables us to (1) directly utilize non-differentiable features/reward feedback, commonly used in many scientific domains, and (2) apply our method to recent discrete diffusion models in a principled way. Finally, we demonstrate the effectiveness of our algorithm across several domains, including image generation, molecule generation, and DNA/RNA sequence generation. The code is available at https://github.com/masa-ue/SVDD{https://github.com/masa-ue/SVDD}.

  • 10 authors
·
Aug 15, 2024

LeanVec: Search your vectors faster by making them fit

Modern deep learning models have the ability to generate high-dimensional vectors whose similarity reflects semantic resemblance. Thus, similarity search, i.e., the operation of retrieving those vectors in a large collection that are similar to a given query, has become a critical component of a wide range of applications that demand highly accurate and timely answers. In this setting, the high vector dimensionality puts similarity search systems under compute and memory pressure, leading to subpar performance. Additionally, cross-modal retrieval tasks have become increasingly common, e.g., where a user inputs a text query to find the most relevant images for that query. However, these queries often have different distributions than the database embeddings, making it challenging to achieve high accuracy. In this work, we present LeanVec, a framework that combines linear dimensionality reduction with vector quantization to accelerate similarity search on high-dimensional vectors while maintaining accuracy. We present LeanVec variants for in-distribution (ID) and out-of-distribution (OOD) queries. LeanVec-ID yields accuracies on par with those from recently introduced deep learning alternatives whose computational overhead precludes their usage in practice. LeanVec-OOD uses a novel technique for dimensionality reduction that considers the query and database distributions to simultaneously boost the accuracy and the performance of the framework even further (even presenting competitive results when the query and database distributions match). All in all, our extensive and varied experimental results show that LeanVec produces state-of-the-art results, with up to 3.7x improvement in search throughput and up to 4.9x faster index build time over the state of the art.

  • 5 authors
·
Dec 26, 2023

Order-agnostic Identifier for Large Language Model-based Generative Recommendation

Leveraging Large Language Models (LLMs) for generative recommendation has attracted significant research interest, where item tokenization is a critical step. It involves assigning item identifiers for LLMs to encode user history and generate the next item. Existing approaches leverage either token-sequence identifiers, representing items as discrete token sequences, or single-token identifiers, using ID or semantic embeddings. Token-sequence identifiers face issues such as the local optima problem in beam search and low generation efficiency due to step-by-step generation. In contrast, single-token identifiers fail to capture rich semantics or encode Collaborative Filtering (CF) information, resulting in suboptimal performance. To address these issues, we propose two fundamental principles for item identifier design: 1) integrating both CF and semantic information to fully capture multi-dimensional item information, and 2) designing order-agnostic identifiers without token dependency, mitigating the local optima issue and achieving simultaneous generation for generation efficiency. Accordingly, we introduce a novel set identifier paradigm for LLM-based generative recommendation, representing each item as a set of order-agnostic tokens. To implement this paradigm, we propose SETRec, which leverages CF and semantic tokenizers to obtain order-agnostic multi-dimensional tokens. To eliminate token dependency, SETRec uses a sparse attention mask for user history encoding and a query-guided generation mechanism for simultaneous token generation. We instantiate SETRec on T5 and Qwen (from 1.5B to 7B). Extensive experiments demonstrate its effectiveness under various scenarios (e.g., full ranking, warm- and cold-start ranking, and various item popularity groups). Moreover, results validate SETRec's superior efficiency and show promising scalability on cold-start items as model sizes increase.

  • 7 authors
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Feb 15

Gumbel-Softmax Flow Matching with Straight-Through Guidance for Controllable Biological Sequence Generation

Flow matching in the continuous simplex has emerged as a promising strategy for DNA sequence design, but struggles to scale to higher simplex dimensions required for peptide and protein generation. We introduce Gumbel-Softmax Flow and Score Matching, a generative framework on the simplex based on a novel Gumbel-Softmax interpolant with a time-dependent temperature. Using this interpolant, we introduce Gumbel-Softmax Flow Matching by deriving a parameterized velocity field that transports from smooth categorical distributions to distributions concentrated at a single vertex of the simplex. We alternatively present Gumbel-Softmax Score Matching which learns to regress the gradient of the probability density. Our framework enables high-quality, diverse generation and scales efficiently to higher-dimensional simplices. To enable training-free guidance, we propose Straight-Through Guided Flows (STGFlow), a classifier-based guidance method that leverages straight-through estimators to steer the unconditional velocity field toward optimal vertices of the simplex. STGFlow enables efficient inference-time guidance using classifiers pre-trained on clean sequences, and can be used with any discrete flow method. Together, these components form a robust framework for controllable de novo sequence generation. We demonstrate state-of-the-art performance in conditional DNA promoter design, sequence-only protein generation, and target-binding peptide design for rare disease treatment.

  • 4 authors
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Mar 21 2

Tokenizing Loops of Antibodies

The complementarity-determining regions of antibodies are loop structures that are key to their interactions with antigens, and of high importance to the design of novel biologics. Since the 1980s, categorizing the diversity of CDR structures into canonical clusters has enabled the identification of key structural motifs of antibodies. However, existing approaches have limited coverage and cannot be readily incorporated into protein foundation models. Here we introduce ImmunoGlobulin LOOp Tokenizer, Igloo, a multimodal antibody loop tokenizer that encodes backbone dihedral angles and sequence. Igloo is trained using a contrastive learning objective to map loops with similar backbone dihedral angles closer together in latent space. Igloo can efficiently retrieve the closest matching loop structures from a structural antibody database, outperforming existing methods on identifying similar H3 loops by 5.9\%. Igloo assigns tokens to all loops, addressing the limited coverage issue of canonical clusters, while retaining the ability to recover canonical loop conformations. To demonstrate the versatility of Igloo tokens, we show that they can be incorporated into protein language models with IglooLM and IglooALM. On predicting binding affinity of heavy chain variants, IglooLM outperforms the base protein language model on 8 out of 10 antibody-antigen targets. Additionally, it is on par with existing state-of-the-art sequence-based and multimodal protein language models, performing comparably to models with 7times more parameters. IglooALM samples antibody loops which are diverse in sequence and more consistent in structure than state-of-the-art antibody inverse folding models. Igloo demonstrates the benefit of introducing multimodal tokens for antibody loops for encoding the diverse landscape of antibody loops, improving protein foundation models, and for antibody CDR design.

  • 4 authors
·
Sep 10

On the Theoretical Limitations of Embedding-Based Retrieval

Vector embeddings have been tasked with an ever-increasing set of retrieval tasks over the years, with a nascent rise in using them for reasoning, instruction-following, coding, and more. These new benchmarks push embeddings to work for any query and any notion of relevance that could be given. While prior works have pointed out theoretical limitations of vector embeddings, there is a common assumption that these difficulties are exclusively due to unrealistic queries, and those that are not can be overcome with better training data and larger models. In this work, we demonstrate that we may encounter these theoretical limitations in realistic settings with extremely simple queries. We connect known results in learning theory, showing that the number of top-k subsets of documents capable of being returned as the result of some query is limited by the dimension of the embedding. We empirically show that this holds true even if we restrict to k=2, and directly optimize on the test set with free parameterized embeddings. We then create a realistic dataset called LIMIT that stress tests models based on these theoretical results, and observe that even state-of-the-art models fail on this dataset despite the simple nature of the task. Our work shows the limits of embedding models under the existing single vector paradigm and calls for future research to develop methods that can resolve this fundamental limitation.

  • 4 authors
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Aug 28 1

A Framework for Fast and Stable Representations of Multiparameter Persistent Homology Decompositions

Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such descriptors is {\em persistent homology}, which encodes the change in shape as a filtration parameter changes; a typical parameter is the feature scale. For many data sets, it is useful to simultaneously vary multiple filtration parameters, for example feature scale and density. While the theoretical properties of single parameter persistent homology are well understood, less is known about the multiparameter case. In particular, a central question is the problem of representing multiparameter persistent homology by elements of a vector space for integration with standard machine learning algorithms. Existing approaches to this problem either ignore most of the multiparameter information to reduce to the one-parameter case or are heuristic and potentially unstable in the face of noise. In this article, we introduce a new general representation framework that leverages recent results on {\em decompositions} of multiparameter persistent homology. This framework is rich in information, fast to compute, and encompasses previous approaches. Moreover, we establish theoretical stability guarantees under this framework as well as efficient algorithms for practical computation, making this framework an applicable and versatile tool for analyzing geometric and point cloud data. We validate our stability results and algorithms with numerical experiments that demonstrate statistical convergence, prediction accuracy, and fast running times on several real data sets.

  • 3 authors
·
Jun 19, 2023

ColorFlow: Retrieval-Augmented Image Sequence Colorization

Automatic black-and-white image sequence colorization while preserving character and object identity (ID) is a complex task with significant market demand, such as in cartoon or comic series colorization. Despite advancements in visual colorization using large-scale generative models like diffusion models, challenges with controllability and identity consistency persist, making current solutions unsuitable for industrial application.To address this, we propose ColorFlow, a three-stage diffusion-based framework tailored for image sequence colorization in industrial applications. Unlike existing methods that require per-ID finetuning or explicit ID embedding extraction, we propose a novel robust and generalizable Retrieval Augmented Colorization pipeline for colorizing images with relevant color references. Our pipeline also features a dual-branch design: one branch for color identity extraction and the other for colorization, leveraging the strengths of diffusion models. We utilize the self-attention mechanism in diffusion models for strong in-context learning and color identity matching. To evaluate our model, we introduce ColorFlow-Bench, a comprehensive benchmark for reference-based colorization. Results show that ColorFlow outperforms existing models across multiple metrics, setting a new standard in sequential image colorization and potentially benefiting the art industry. We release our codes and models on our project page: https://zhuang2002.github.io/ColorFlow/.

  • 7 authors
·
Dec 16, 2024 4

EmojiDiff: Advanced Facial Expression Control with High Identity Preservation in Portrait Generation

This paper aims to bring fine-grained expression control to identity-preserving portrait generation. Existing methods tend to synthesize portraits with either neutral or stereotypical expressions. Even when supplemented with control signals like facial landmarks, these models struggle to generate accurate and vivid expressions following user instructions. To solve this, we introduce EmojiDiff, an end-to-end solution to facilitate simultaneous dual control of fine expression and identity. Unlike the conventional methods using coarse control signals, our method directly accepts RGB expression images as input templates to provide extremely accurate and fine-grained expression control in the diffusion process. As its core, an innovative decoupled scheme is proposed to disentangle expression features in the expression template from other extraneous information, such as identity, skin, and style. On one hand, we introduce ID-irrelevant Data Iteration (IDI) to synthesize extremely high-quality cross-identity expression pairs for decoupled training, which is the crucial foundation to filter out identity information hidden in the expressions. On the other hand, we meticulously investigate network layer function and select expression-sensitive layers to inject reference expression features, effectively preventing style leakage from expression signals. To further improve identity fidelity, we propose a novel fine-tuning strategy named ID-enhanced Contrast Alignment (ICA), which eliminates the negative impact of expression control on original identity preservation. Experimental results demonstrate that our method remarkably outperforms counterparts, achieves precise expression control with highly maintained identity, and generalizes well to various diffusion models.

  • 5 authors
·
Dec 2, 2024

When StyleGAN Meets Stable Diffusion: a W_+ Adapter for Personalized Image Generation

Text-to-image diffusion models have remarkably excelled in producing diverse, high-quality, and photo-realistic images. This advancement has spurred a growing interest in incorporating specific identities into generated content. Most current methods employ an inversion approach to embed a target visual concept into the text embedding space using a single reference image. However, the newly synthesized faces either closely resemble the reference image in terms of facial attributes, such as expression, or exhibit a reduced capacity for identity preservation. Text descriptions intended to guide the facial attributes of the synthesized face may fall short, owing to the intricate entanglement of identity information with identity-irrelevant facial attributes derived from the reference image. To address these issues, we present the novel use of the extended StyleGAN embedding space W_+, to achieve enhanced identity preservation and disentanglement for diffusion models. By aligning this semantically meaningful human face latent space with text-to-image diffusion models, we succeed in maintaining high fidelity in identity preservation, coupled with the capacity for semantic editing. Additionally, we propose new training objectives to balance the influences of both prompt and identity conditions, ensuring that the identity-irrelevant background remains unaffected during facial attribute modifications. Extensive experiments reveal that our method adeptly generates personalized text-to-image outputs that are not only compatible with prompt descriptions but also amenable to common StyleGAN editing directions in diverse settings. Our source code will be available at https://github.com/csxmli2016/w-plus-adapter.

  • 3 authors
·
Nov 29, 2023

Embed-Search-Align: DNA Sequence Alignment using Transformer Models

DNA sequence alignment involves assigning short DNA reads to the most probable locations on an extensive reference genome. This process is crucial for various genomic analyses, including variant calling, transcriptomics, and epigenomics. Conventional methods, refined over decades, tackle this challenge in 2 steps: genome indexing followed by efficient search to locate likely positions for given reads. Building on the success of Large Language Models in encoding text into embeddings, where the distance metric captures semantic similarity, recent efforts have explored whether the same Transformer architecture can produce embeddings for DNA sequences. Such models have shown early promise in classifying short DNA sequences, such as detecting coding/non-coding regions, and enhancer, promoter sequences. However, performance at sequence classification tasks does not translate to sequence alignment, where it is necessary to search across the genome to align each read, a significantly longer-range task. We bridge this gap by framing the Sequence Alignment task for Transformer models as an "Embed-Search-Align" task. In this framework, a novel Reference-Free DNA Embedding model generates embeddings of reads and reference fragments, which are projected into a shared vector space where the read-fragment distance is used as a surrogate for alignment. Technical contributions include: (1) Contrastive loss for self-supervised training of DNA sequence representations, facilitating rich reference-free, sequence-level embeddings, and (2) a DNA vector store to enable search across fragments on a global scale. DNA-ESA is 99% accurate when aligning 250-length reads onto a human genome (3gb), rivaling conventional methods such as Bowtie and BWA-Mem. DNA-ESA exceeds the performance of 6 Transformer model baselines such as Nucleotide Transformer, Hyena-DNA, and shows task transfer across chromosomes and species.

  • 8 authors
·
Sep 20, 2023

Beyond Simple Concatenation: Fairly Assessing PLM Architectures for Multi-Chain Protein-Protein Interactions Prediction

Protein-protein interactions (PPIs) are fundamental to numerous cellular processes, and their characterization is vital for understanding disease mechanisms and guiding drug discovery. While protein language models (PLMs) have demonstrated remarkable success in predicting protein structure and function, their application to sequence-based PPI binding affinity prediction remains relatively underexplored. This gap is often attributed to the scarcity of high-quality, rigorously refined datasets and the reliance on simple strategies for concatenating protein representations. In this work, we address these limitations. First, we introduce a meticulously curated version of the PPB-Affinity dataset of a total of 8,207 unique protein-protein interaction entries, by resolving annotation inconsistencies and duplicate entries for multi-chain protein interactions. This dataset incorporates a stringent, less than or equal to 30%, sequence identity threshold to ensure robust splitting into training, validation, and test sets, minimizing data leakage. Second, we propose and systematically evaluate four architectures for adapting PLMs to PPI binding affinity prediction: embeddings concatenation (EC), sequences concatenation (SC), hierarchical pooling (HP), and pooled attention addition (PAD). These architectures were assessed using two training methods: full fine-tuning and a lightweight approach employing ConvBERT heads over frozen PLM features. Our comprehensive experiments across multiple leading PLMs (ProtT5, ESM2, Ankh, Ankh2, and ESM3) demonstrated that the HP and PAD architectures consistently outperform conventional concatenation methods, achieving up to 12% increase in terms of Spearman correlation. These results highlight the necessity of sophisticated architectural designs to fully exploit the capabilities of PLMs for nuanced PPI binding affinity prediction.

  • 8 authors
·
May 26 2

De novo protein design using geometric vector field networks

Innovations like protein diffusion have enabled significant progress in de novo protein design, which is a vital topic in life science. These methods typically depend on protein structure encoders to model residue backbone frames, where atoms do not exist. Most prior encoders rely on atom-wise features, such as angles and distances between atoms, which are not available in this context. Thus far, only several simple encoders, such as IPA, have been proposed for this scenario, exposing the frame modeling as a bottleneck. In this work, we proffer the Vector Field Network (VFN), which enables network layers to perform learnable vector computations between coordinates of frame-anchored virtual atoms, thus achieving a higher capability for modeling frames. The vector computation operates in a manner similar to a linear layer, with each input channel receiving 3D virtual atom coordinates instead of scalar values. The multiple feature vectors output by the vector computation are then used to update the residue representations and virtual atom coordinates via attention aggregation. Remarkably, VFN also excels in modeling both frames and atoms, as the real atoms can be treated as the virtual atoms for modeling, positioning VFN as a potential universal encoder. In protein diffusion (frame modeling), VFN exhibits an impressive performance advantage over IPA, excelling in terms of both designability (67.04% vs. 53.58%) and diversity (66.54% vs. 51.98%). In inverse folding (frame and atom modeling), VFN outperforms the previous SoTA model, PiFold (54.7% vs. 51.66%), on sequence recovery rate. We also propose a method of equipping VFN with the ESM model, which significantly surpasses the previous ESM-based SoTA (62.67% vs. 55.65%), LM-Design, by a substantial margin.

  • 7 authors
·
Oct 18, 2023

MasterWeaver: Taming Editability and Identity for Personalized Text-to-Image Generation

Text-to-image (T2I) diffusion models have shown significant success in personalized text-to-image generation, which aims to generate novel images with human identities indicated by the reference images. Despite promising identity fidelity has been achieved by several tuning-free methods, they usually suffer from overfitting issues. The learned identity tends to entangle with irrelevant information, resulting in unsatisfied text controllability, especially on faces. In this work, we present MasterWeaver, a test-time tuning-free method designed to generate personalized images with both faithful identity fidelity and flexible editability. Specifically, MasterWeaver adopts an encoder to extract identity features and steers the image generation through additional introduced cross attention. To improve editability while maintaining identity fidelity, we propose an editing direction loss for training, which aligns the editing directions of our MasterWeaver with those of the original T2I model. Additionally, a face-augmented dataset is constructed to facilitate disentangled identity learning, and further improve the editability. Extensive experiments demonstrate that our MasterWeaver can not only generate personalized images with faithful identity, but also exhibit superiority in text controllability. Our code will be publicly available at https://github.com/csyxwei/MasterWeaver.

  • 6 authors
·
May 9, 2024

Adapting Large Language Models by Integrating Collaborative Semantics for Recommendation

Recently, large language models (LLMs) have shown great potential in recommender systems, either improving existing recommendation models or serving as the backbone. However, there exists a large semantic gap between LLMs and recommender systems, since items to be recommended are often indexed by discrete identifiers (item ID) out of the LLM's vocabulary. In essence, LLMs capture language semantics while recommender systems imply collaborative semantics, making it difficult to sufficiently leverage the model capacity of LLMs for recommendation. To address this challenge, in this paper, we propose a new LLM-based recommendation model called LC-Rec, which can better integrate language and collaborative semantics for recommender systems. Our approach can directly generate items from the entire item set for recommendation, without relying on candidate items. Specifically, we make two major contributions in our approach. For item indexing, we design a learning-based vector quantization method with uniform semantic mapping, which can assign meaningful and non-conflicting IDs (called item indices) for items. For alignment tuning, we propose a series of specially designed tuning tasks to enhance the integration of collaborative semantics in LLMs. Our fine-tuning tasks enforce LLMs to deeply integrate language and collaborative semantics (characterized by the learned item indices), so as to achieve an effective adaptation to recommender systems. Extensive experiments demonstrate the effectiveness of our method, showing that our approach can outperform a number of competitive baselines including traditional recommenders and existing LLM-based recommenders. Our code is available at https://github.com/RUCAIBox/LC-Rec/.

  • 7 authors
·
Nov 15, 2023

BIOSCAN-5M: A Multimodal Dataset for Insect Biodiversity

As part of an ongoing worldwide effort to comprehend and monitor insect biodiversity, this paper presents the BIOSCAN-5M Insect dataset to the machine learning community and establish several benchmark tasks. BIOSCAN-5M is a comprehensive dataset containing multi-modal information for over 5 million insect specimens, and it significantly expands existing image-based biological datasets by including taxonomic labels, raw nucleotide barcode sequences, assigned barcode index numbers, and geographical information. We propose three benchmark experiments to demonstrate the impact of the multi-modal data types on the classification and clustering accuracy. First, we pretrain a masked language model on the DNA barcode sequences of the BIOSCAN-5M dataset, and demonstrate the impact of using this large reference library on species- and genus-level classification performance. Second, we propose a zero-shot transfer learning task applied to images and DNA barcodes to cluster feature embeddings obtained from self-supervised learning, to investigate whether meaningful clusters can be derived from these representation embeddings. Third, we benchmark multi-modality by performing contrastive learning on DNA barcodes, image data, and taxonomic information. This yields a general shared embedding space enabling taxonomic classification using multiple types of information and modalities. The code repository of the BIOSCAN-5M Insect dataset is available at {https://github.com/zahrag/BIOSCAN-5M}

  • 13 authors
·
Jun 18, 2024

PepMLM: Target Sequence-Conditioned Generation of Peptide Binders via Masked Language Modeling

Target proteins that lack accessible binding pockets and conformational stability have posed increasing challenges for drug development. Induced proximity strategies, such as PROTACs and molecular glues, have thus gained attention as pharmacological alternatives, but still require small molecule docking at binding pockets for targeted protein degradation (TPD). The computational design of protein-based binders presents unique opportunities to access undruggable targets, but have often relied on stable 3D structures or predictions for effective binder generation. Recently, we have leveraged the expressive latent spaces of protein language models (pLMs) for the prioritization of peptide binders from sequence alone, which we have then fused to E3 ubiquitin ligase domains, creating a CRISPR-analogous TPD system for target proteins. However, our methods rely on training discriminator models for ranking heuristically or unconditionally-derived guide peptides for their target binding capability. In this work, we introduce PepMLM, a purely target sequence-conditioned de novo generator of linear peptide binders. By employing a novel masking strategy that uniquely positions cognate peptide sequences at the terminus of target protein sequences, PepMLM tasks the state-of-the-art ESM-2 pLM to fully reconstruct the binder region, achieving low perplexities matching or improving upon previously-validated peptide-protein sequence pairs. After successful in silico benchmarking with AlphaFold-Multimer, we experimentally verify PepMLM's efficacy via fusion of model-derived peptides to E3 ubiquitin ligase domains, demonstrating endogenous degradation of target substrates in cellular models. In total, PepMLM enables the generative design of candidate binders to any target protein, without the requirement of target structure, empowering downstream programmable proteome editing applications.

  • 13 authors
·
Oct 5, 2023

Turn That Frown Upside Down: FaceID Customization via Cross-Training Data

Existing face identity (FaceID) customization methods perform well but are limited to generating identical faces as the input, while in real-world applications, users often desire images of the same person but with variations, such as different expressions (e.g., smiling, angry) or angles (e.g., side profile). This limitation arises from the lack of datasets with controlled input-output facial variations, restricting models' ability to learn effective modifications. To address this issue, we propose CrossFaceID, the first large-scale, high-quality, and publicly available dataset specifically designed to improve the facial modification capabilities of FaceID customization models. Specifically, CrossFaceID consists of 40,000 text-image pairs from approximately 2,000 persons, with each person represented by around 20 images showcasing diverse facial attributes such as poses, expressions, angles, and adornments. During the training stage, a specific face of a person is used as input, and the FaceID customization model is forced to generate another image of the same person but with altered facial features. This allows the FaceID customization model to acquire the ability to personalize and modify known facial features during the inference stage. Experiments show that models fine-tuned on the CrossFaceID dataset retain its performance in preserving FaceID fidelity while significantly improving its face customization capabilities. To facilitate further advancements in the FaceID customization field, our code, constructed datasets, and trained models are fully available to the public.

  • 7 authors
·
Jan 26

DreamRenderer: Taming Multi-Instance Attribute Control in Large-Scale Text-to-Image Models

Image-conditioned generation methods, such as depth- and canny-conditioned approaches, have demonstrated remarkable abilities for precise image synthesis. However, existing models still struggle to accurately control the content of multiple instances (or regions). Even state-of-the-art models like FLUX and 3DIS face challenges, such as attribute leakage between instances, which limits user control. To address these issues, we introduce DreamRenderer, a training-free approach built upon the FLUX model. DreamRenderer enables users to control the content of each instance via bounding boxes or masks, while ensuring overall visual harmony. We propose two key innovations: 1) Bridge Image Tokens for Hard Text Attribute Binding, which uses replicated image tokens as bridge tokens to ensure that T5 text embeddings, pre-trained solely on text data, bind the correct visual attributes for each instance during Joint Attention; 2) Hard Image Attribute Binding applied only to vital layers. Through our analysis of FLUX, we identify the critical layers responsible for instance attribute rendering and apply Hard Image Attribute Binding only in these layers, using soft binding in the others. This approach ensures precise control while preserving image quality. Evaluations on the COCO-POS and COCO-MIG benchmarks demonstrate that DreamRenderer improves the Image Success Ratio by 17.7% over FLUX and enhances the performance of layout-to-image models like GLIGEN and 3DIS by up to 26.8%. Project Page: https://limuloo.github.io/DreamRenderer/.

  • 4 authors
·
Mar 17 3

A SARS-CoV-2 Interaction Dataset and VHH Sequence Corpus for Antibody Language Models

Antibodies are crucial proteins produced by the immune system to eliminate harmful foreign substances and have become pivotal therapeutic agents for treating human diseases. To accelerate the discovery of antibody therapeutics, there is growing interest in constructing language models using antibody sequences. However, the applicability of pre-trained language models for antibody discovery has not been thoroughly evaluated due to the scarcity of labeled datasets. To overcome these limitations, we introduce AVIDa-SARS-CoV-2, a dataset featuring the antigen-variable domain of heavy chain of heavy chain antibody (VHH) interactions obtained from two alpacas immunized with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike proteins. AVIDa-SARS-CoV-2 includes binary labels indicating the binding or non-binding of diverse VHH sequences to 12 SARS-CoV-2 mutants, such as the Delta and Omicron variants. Furthermore, we release VHHCorpus-2M, a pre-training dataset for antibody language models, containing over two million VHH sequences. We report benchmark results for predicting SARS-CoV-2-VHH binding using VHHBERT pre-trained on VHHCorpus-2M and existing general protein and antibody-specific pre-trained language models. These results confirm that AVIDa-SARS-CoV-2 provides valuable benchmarks for evaluating the representation capabilities of antibody language models for binding prediction, thereby facilitating the development of AI-driven antibody discovery. The datasets are available at https://datasets.cognanous.com.

  • 5 authors
·
May 29, 2024

Deep Learning for Protein-Ligand Docking: Are We There Yet?

The effects of ligand binding on protein structures and their in vivo functions carry numerous implications for modern biomedical research and biotechnology development efforts such as drug discovery. Although several deep learning (DL) methods and benchmarks designed for protein-ligand docking have recently been introduced, to date no prior works have systematically studied the behavior of the latest docking and structure prediction methods within the broadly applicable context of (1) using predicted (apo) protein structures for docking (e.g., for applicability to new proteins); (2) binding multiple (cofactor) ligands concurrently to a given target protein (e.g., for enzyme design); and (3) having no prior knowledge of binding pockets (e.g., for generalization to unknown pockets). To enable a deeper understanding of docking methods' real-world utility, we introduce PoseBench, the first comprehensive benchmark for broadly applicable protein-ligand docking. PoseBench enables researchers to rigorously and systematically evaluate DL methods for apo-to-holo protein-ligand docking and protein-ligand structure prediction using both primary ligand and multi-ligand benchmark datasets, the latter of which we introduce for the first time to the DL community. Empirically, using PoseBench, we find that (1) DL co-folding methods generally outperform comparable conventional and DL docking baselines, yet popular methods such as AlphaFold 3 are still challenged by prediction targets with novel protein sequences; (2) certain DL co-folding methods are highly sensitive to their input multiple sequence alignments, while others are not; and (3) DL methods struggle to strike a balance between structural accuracy and chemical specificity when predicting novel or multi-ligand protein targets. Code, data, tutorials, and benchmark results are available at https://github.com/BioinfoMachineLearning/PoseBench.

  • 5 authors
·
May 22, 2024

Linking Datasets on Organizations Using Half A Billion Open Collaborated Records

Scholars studying organizations often work with multiple datasets lacking shared unique identifiers or covariates. In such situations, researchers may turn to approximate string matching methods to combine datasets. String matching, although useful, faces fundamental challenges. Even when two strings appear similar to humans, fuzzy matching often does not work because it fails to adapt to the informativeness of the character combinations presented. Worse, many entities have multiple names that are dissimilar (e.g., "Fannie Mae" and "Federal National Mortgage Association"), a case where string matching has little hope of succeeding. This paper introduces data from a prominent employment-related networking site (LinkedIn) as a tool to address these problems. We propose interconnected approaches to leveraging the massive amount of information from LinkedIn regarding organizational name-to-name links. The first approach builds a machine learning model for predicting matches from character strings, treating the trillions of user-contributed organizational name pairs as a training corpus: this approach constructs a string matching metric that explicitly maximizes match probabilities. A second approach identifies relationships between organization names using network representations of the LinkedIn data. A third approach combines the first and second. We document substantial improvements over fuzzy matching in applications, making all methods accessible in open-source software ("LinkOrgs").

  • 2 authors
·
Feb 5, 2023 1

FORGE: Forming Semantic Identifiers for Generative Retrieval in Industrial Datasets

Semantic identifiers (SIDs) have gained increasing attention in generative retrieval (GR) due to their meaningful semantic discriminability. However, current research on SIDs faces three main challenges: (1) the absence of large-scale public datasets with multimodal features, (2) limited investigation into optimization strategies for SID generation, which typically rely on costly GR training for evaluation, and (3) slow online convergence in industrial deployment. To address these challenges, we propose FORGE, a comprehensive benchmark for FOrming semantic identifieR in Generative rEtrieval with industrial datasets. Specifically, FORGE is equipped with a dataset comprising 14 billion user interactions and multimodal features of 250 million items sampled from Taobao, one of the biggest e-commerce platforms in China. Leveraging this dataset, FORGE explores several optimizations to enhance the SID construction and validates their effectiveness via offline experiments across different settings and tasks. Further online analysis conducted on our platform, which serves over 300 million users daily, reveals a 0.35% increase in transaction count, highlighting the practical impact of our method. Regarding the expensive SID validation accompanied by the full training of GRs, we propose two novel metrics of SID that correlate positively with recommendation performance, enabling convenient evaluations without any GR training. For real-world applications, FORGE introduces an offline pretraining schema that reduces online convergence by half. The code and data are available at https://github.com/selous123/al_sid.

  • 16 authors
·
Sep 25

xTrimoABFold: De novo Antibody Structure Prediction without MSA

In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic understanding of its function. Therefore, antibody structure prediction from its sequence alone has always been a highly valuable problem for de novo antibody design. AlphaFold2, a breakthrough in the field of structural biology, provides a solution to predict protein structure based on protein sequences and computationally expensive coevolutionary multiple sequence alignments (MSAs). However, the computational efficiency and undesirable prediction accuracy of antibodies, especially on the complementarity-determining regions (CDRs) of antibodies limit their applications in the industrially high-throughput drug design. To learn an informative representation of antibodies, we employed a deep antibody language model (ALM) on curated sequences from the observed antibody space database via a transformer model. We also developed a novel model named xTrimoABFold to predict antibody structure from antibody sequence based on the pretrained ALM as well as efficient evoformers and structural modules. The model was trained end-to-end on the antibody structures in PDB by minimizing the ensemble loss of domain-specific focal loss on CDR and the frame-aligned point loss. xTrimoABFold outperforms AlphaFold2 and other protein language model based SOTAs, e.g., OmegaFold, HelixFold-Single, and IgFold with a large significant margin (30+\% improvement on RMSD) while performing 151 times faster than AlphaFold2. To the best of our knowledge, xTrimoABFold achieved state-of-the-art antibody structure prediction. Its improvement in both accuracy and efficiency makes it a valuable tool for de novo antibody design and could make further improvements in immuno-theory.

  • 10 authors
·
Nov 30, 2022

Part-Aware Transformer for Generalizable Person Re-identification

Domain generalization person re-identification (DG-ReID) aims to train a model on source domains and generalize well on unseen domains. Vision Transformer usually yields better generalization ability than common CNN networks under distribution shifts. However, Transformer-based ReID models inevitably over-fit to domain-specific biases due to the supervised learning strategy on the source domain. We observe that while the global images of different IDs should have different features, their similar local parts (e.g., black backpack) are not bounded by this constraint. Motivated by this, we propose a pure Transformer model (termed Part-aware Transformer) for DG-ReID by designing a proxy task, named Cross-ID Similarity Learning (CSL), to mine local visual information shared by different IDs. This proxy task allows the model to learn generic features because it only cares about the visual similarity of the parts regardless of the ID labels, thus alleviating the side effect of domain-specific biases. Based on the local similarity obtained in CSL, a Part-guided Self-Distillation (PSD) is proposed to further improve the generalization of global features. Our method achieves state-of-the-art performance under most DG ReID settings. Under the MarkettoDuke setting, our method exceeds state-of-the-art by 10.9% and 12.8% in Rank1 and mAP, respectively. The code is available at https://github.com/liyuke65535/Part-Aware-Transformer.

  • 4 authors
·
Aug 7, 2023

MUVERA: Multi-Vector Retrieval via Fixed Dimensional Encodings

Neural embedding models have become a fundamental component of modern information retrieval (IR) pipelines. These models produce a single embedding x in R^d per data-point, allowing for fast retrieval via highly optimized maximum inner product search (MIPS) algorithms. Recently, beginning with the landmark ColBERT paper, multi-vector models, which produce a set of embedding per data point, have achieved markedly superior performance for IR tasks. Unfortunately, using these models for IR is computationally expensive due to the increased complexity of multi-vector retrieval and scoring. In this paper, we introduce MUVERA (MUlti-VEctor Retrieval Algorithm), a retrieval mechanism which reduces multi-vector similarity search to single-vector similarity search. This enables the usage of off-the-shelf MIPS solvers for multi-vector retrieval. MUVERA asymmetrically generates Fixed Dimensional Encodings (FDEs) of queries and documents, which are vectors whose inner product approximates multi-vector similarity. We prove that FDEs give high-quality epsilon-approximations, thus providing the first single-vector proxy for multi-vector similarity with theoretical guarantees. Empirically, we find that FDEs achieve the same recall as prior state-of-the-art heuristics while retrieving 2-5times fewer candidates. Compared to prior state of the art implementations, MUVERA achieves consistently good end-to-end recall and latency across a diverse set of the BEIR retrieval datasets, achieving an average of 10% improved recall with 90% lower latency.

  • 5 authors
·
May 29, 2024

From Poses to Identity: Training-Free Person Re-Identification via Feature Centralization

Person re-identification (ReID) aims to extract accurate identity representation features. However, during feature extraction, individual samples are inevitably affected by noise (background, occlusions, and model limitations). Considering that features from the same identity follow a normal distribution around identity centers after training, we propose a Training-Free Feature Centralization ReID framework (Pose2ID) by aggregating the same identity features to reduce individual noise and enhance the stability of identity representation, which preserves the feature's original distribution for following strategies such as re-ranking. Specifically, to obtain samples of the same identity, we introduce two components:Identity-Guided Pedestrian Generation: by leveraging identity features to guide the generation process, we obtain high-quality images with diverse poses, ensuring identity consistency even in complex scenarios such as infrared, and occlusion.Neighbor Feature Centralization: it explores each sample's potential positive samples from its neighborhood. Experiments demonstrate that our generative model exhibits strong generalization capabilities and maintains high identity consistency. With the Feature Centralization framework, we achieve impressive performance even with an ImageNet pre-trained model without ReID training, reaching mAP/Rank-1 of 52.81/78.92 on Market1501. Moreover, our method sets new state-of-the-art results across standard, cross-modality, and occluded ReID tasks, showcasing strong adaptability.

  • 5 authors
·
Mar 2

Curator: Efficient Indexing for Multi-Tenant Vector Databases

Vector databases have emerged as key enablers for bridging intelligent applications with unstructured data, providing generic search and management support for embedding vectors extracted from the raw unstructured data. As multiple data users can share the same database infrastructure, multi-tenancy support for vector databases is increasingly desirable. This hinges on an efficient filtered search operation, i.e., only querying the vectors accessible to a particular tenant. Multi-tenancy in vector databases is currently achieved by building either a single, shared index among all tenants, or a per-tenant index. The former optimizes for memory efficiency at the expense of search performance, while the latter does the opposite. Instead, this paper presents Curator, an in-memory vector index design tailored for multi-tenant queries that simultaneously achieves the two conflicting goals, low memory overhead and high performance for queries, vector insertion, and deletion. Curator indexes each tenant's vectors with a tenant-specific clustering tree and encodes these trees compactly as sub-trees of a shared clustering tree. Each tenant's clustering tree adapts dynamically to its unique vector distribution, while maintaining a low per-tenant memory footprint. Our evaluation, based on two widely used data sets, confirms that Curator delivers search performance on par with per-tenant indexing, while maintaining memory consumption at the same level as metadata filtering on a single, shared index.

  • 6 authors
·
Jan 13, 2024

Large-Scale Multi-omic Biosequence Transformers for Modeling Peptide-Nucleotide Interactions

The transformer architecture has revolutionized bioinformatics and driven progress in the understanding and prediction of the properties of biomolecules. Almost all research on large-scale biosequence transformers has focused on one domain at a time (single-omic), usually nucleotides or peptides. These models have seen incredible success in downstream tasks in each domain and have achieved particularly noteworthy breakthroughs in sequences of peptides and structural modeling. However, these single-omic models are naturally incapable of modeling multi-omic tasks, one of the most biologically critical being nucleotide-peptide interactions. We present our work training the first multi-omic nucleotide-peptide foundation models. We show that these multi-omic models (MOMs) can learn joint representations between various single-omic distributions that are emergently consistent with the Central Dogma of molecular biology, despite only being trained on unlabeled biosequences. We further demonstrate that MOMs can be fine-tuned to achieve state-of-the-art results on peptide-nucleotide interaction tasks, namely predicting the change in Gibbs free energy ({\Delta}G) of the binding interaction between a given oligonucleotide and peptide, as well as the effect on this binding interaction due to mutations in the oligonucleotide sequence ({\Delta}{\Delta}G). Remarkably, we show that multi-omic biosequence transformers emergently learn useful structural information without any prior structural training, allowing us to predict which peptide residues are most involved in the peptide-nucleotide binding interaction. Lastly, we provide evidence that multi-omic biosequence models are non-inferior to foundation models trained on single-omics distributions, suggesting a more generalized or foundational approach to building these models.

  • 5 authors
·
Aug 28, 2024 1

Leveraging Side Information for Ligand Conformation Generation using Diffusion-Based Approaches

Ligand molecule conformation generation is a critical challenge in drug discovery. Deep learning models have been developed to tackle this problem, particularly through the use of generative models in recent years. However, these models often generate conformations that lack meaningful structure and randomness due to the absence of essential side information. Examples of such side information include the chemical and geometric features of the target protein, ligand-target compound interactions, and ligand chemical properties. Without these constraints, the generated conformations may not be suitable for further selection and design of new drugs. To address this limitation, we propose a novel method for generating ligand conformations that leverage side information and incorporate flexible constraints into standard diffusion models. Drawing inspiration from the concept of message passing, we introduce ligand-target massage passing block, a mechanism that facilitates the exchange of information between target nodes and ligand nodes, thereby incorporating target node features. To capture non-covalent interactions, we introduce ligand-target compound inter and intra edges. To further improve the biological relevance of the generated conformations, we train energy models using scalar chemical features. These models guide the progress of the standard Denoising Diffusion Probabilistic Models, resulting in more biologically meaningful conformations. We evaluate the performance of SIDEGEN using the PDBBind-2020 dataset, comparing it against other methods. The results demonstrate improvements in both Aligned RMSD and Ligand RMSD evaluations. Specifically, our model outperforms GeoDiff (trained on PDBBind-2020) by 20% in terms of the median aligned RMSD metric.

  • 3 authors
·
Aug 2, 2023

MagicID: Hybrid Preference Optimization for ID-Consistent and Dynamic-Preserved Video Customization

Video identity customization seeks to produce high-fidelity videos that maintain consistent identity and exhibit significant dynamics based on users' reference images. However, existing approaches face two key challenges: identity degradation over extended video length and reduced dynamics during training, primarily due to their reliance on traditional self-reconstruction training with static images. To address these issues, we introduce MagicID, a novel framework designed to directly promote the generation of identity-consistent and dynamically rich videos tailored to user preferences. Specifically, we propose constructing pairwise preference video data with explicit identity and dynamic rewards for preference learning, instead of sticking to the traditional self-reconstruction. To address the constraints of customized preference data, we introduce a hybrid sampling strategy. This approach first prioritizes identity preservation by leveraging static videos derived from reference images, then enhances dynamic motion quality in the generated videos using a Frontier-based sampling method. By utilizing these hybrid preference pairs, we optimize the model to align with the reward differences between pairs of customized preferences. Extensive experiments show that MagicID successfully achieves consistent identity and natural dynamics, surpassing existing methods across various metrics.

  • 7 authors
·
Mar 16 2

DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the main goals in drug discovery -- designing novel ligands with desired properties, e.g., high binding affinity, easily synthesizable, etc. This challenge becomes particularly pronounced when the target-ligand pairs used for training do not align with these desired properties. Moreover, most existing methods aim at solving de novo design task, while many generative scenarios requiring flexible controllability, such as R-group optimization and scaffold hopping, have received little attention. In this work, we propose DecompOpt, a structure-based molecular optimization method based on a controllable and decomposed diffusion model. DecompOpt presents a new generation paradigm which combines optimization with conditional diffusion models to achieve desired properties while adhering to the molecular grammar. Additionally, DecompOpt offers a unified framework covering both de novo design and controllable generation. To achieve so, ligands are decomposed into substructures which allows fine-grained control and local optimization. Experiments show that DecompOpt can efficiently generate molecules with improved properties than strong de novo baselines, and demonstrate great potential in controllable generation tasks.

  • 6 authors
·
Mar 6, 2024

S^2Edit: Text-Guided Image Editing with Precise Semantic and Spatial Control

Recent advances in diffusion models have enabled high-quality generation and manipulation of images guided by texts, as well as concept learning from images. However, naive applications of existing methods to editing tasks that require fine-grained control, e.g., face editing, often lead to suboptimal solutions with identity information and high-frequency details lost during the editing process, or irrelevant image regions altered due to entangled concepts. In this work, we propose S^2Edit, a novel method based on a pre-trained text-to-image diffusion model that enables personalized editing with precise semantic and spatial control. We first fine-tune our model to embed the identity information into a learnable text token. During fine-tuning, we disentangle the learned identity token from attributes to be edited by enforcing an orthogonality constraint in the textual feature space. To ensure that the identity token only affects regions of interest, we apply object masks to guide the cross-attention maps. At inference time, our method performs localized editing while faithfully preserving the original identity with semantically disentangled and spatially focused identity token learned. Extensive experiments demonstrate the superiority of S^2Edit over state-of-the-art methods both quantitatively and qualitatively. Additionally, we showcase several compositional image editing applications of S^2Edit such as makeup transfer.

  • 8 authors
·
Jul 6

PropMolFlow: Property-guided Molecule Generation with Geometry-Complete Flow Matching

Molecule generation is advancing rapidly in chemical discovery and drug design. Flow matching methods have recently set the state of the art (SOTA) in unconditional molecule generation, surpassing score-based diffusion models. However, diffusion models still lead in property-guided generation. In this work, we introduce PropMolFlow, a novel approach for property-guided molecule generation based on geometry-complete SE(3)-equivariant flow matching. Integrating five different property embedding methods with a Gaussian expansion of scalar properties, PropMolFlow outperforms previous SOTA diffusion models in conditional molecule generation across various properties while preserving the stability and validity of the generated molecules, consistent with its unconditional counterpart. Additionally, it enables faster inference with significantly fewer time steps compared to baseline models. We highlight the importance of validating the properties of generated molecules through DFT calculations performed at the same level of theory as the training data. Specifically, our analysis identifies properties that require DFT validation and others where a pretrained SE(3) geometric vector perceptron regressors provide sufficiently accurate predictions on generated molecules. Furthermore, we introduce a new property metric designed to assess the model's ability to propose molecules with underrepresented property values, assessing its capacity for out-of-distribution generalization. Our findings reveal shortcomings in existing structural metrics, which mistakenly validate open-shell molecules or molecules with invalid valence-charge configurations, underscoring the need for improved evaluation frameworks. Overall, this work paves the way for developing targeted property-guided generation methods, enhancing the design of molecular generative models for diverse applications.

  • 9 authors
·
May 27

Few-shot Fine-tuning is All You Need for Source-free Domain Adaptation

Recently, source-free unsupervised domain adaptation (SFUDA) has emerged as a more practical and feasible approach compared to unsupervised domain adaptation (UDA) which assumes that labeled source data are always accessible. However, significant limitations associated with SFUDA approaches are often overlooked, which limits their practicality in real-world applications. These limitations include a lack of principled ways to determine optimal hyperparameters and performance degradation when the unlabeled target data fail to meet certain requirements such as a closed-set and identical label distribution to the source data. All these limitations stem from the fact that SFUDA entirely relies on unlabeled target data. We empirically demonstrate the limitations of existing SFUDA methods in real-world scenarios including out-of-distribution and label distribution shifts in target data, and verify that none of these methods can be safely applied to real-world settings. Based on our experimental results, we claim that fine-tuning a source pretrained model with a few labeled data (e.g., 1- or 3-shot) is a practical and reliable solution to circumvent the limitations of SFUDA. Contrary to common belief, we find that carefully fine-tuned models do not suffer from overfitting even when trained with only a few labeled data, and also show little change in performance due to sampling bias. Our experimental results on various domain adaptation benchmarks demonstrate that the few-shot fine-tuning approach performs comparatively under the standard SFUDA settings, and outperforms comparison methods under realistic scenarios. Our code is available at https://github.com/daintlab/fewshot-SFDA .

  • 5 authors
·
Apr 3, 2023

Portrait3D: 3D Head Generation from Single In-the-wild Portrait Image

While recent works have achieved great success on one-shot 3D common object generation, high quality and fidelity 3D head generation from a single image remains a great challenge. Previous text-based methods for generating 3D heads were limited by text descriptions and image-based methods struggled to produce high-quality head geometry. To handle this challenging problem, we propose a novel framework, Portrait3D, to generate high-quality 3D heads while preserving their identities. Our work incorporates the identity information of the portrait image into three parts: 1) geometry initialization, 2) geometry sculpting, and 3) texture generation stages. Given a reference portrait image, we first align the identity features with text features to realize ID-aware guidance enhancement, which contains the control signals representing the face information. We then use the canny map, ID features of the portrait image, and a pre-trained text-to-normal/depth diffusion model to generate ID-aware geometry supervision, and 3D-GAN inversion is employed to generate ID-aware geometry initialization. Furthermore, with the ability to inject identity information into 3D head generation, we use ID-aware guidance to calculate ID-aware Score Distillation (ISD) for geometry sculpting. For texture generation, we adopt the ID Consistent Texture Inpainting and Refinement which progressively expands the view for texture inpainting to obtain an initialization UV texture map. We then use the id-aware guidance to provide image-level supervision for noisy multi-view images to obtain a refined texture map. Extensive experiments demonstrate that we can generate high-quality 3D heads with accurate geometry and texture from single in-the-wild portrait images. The project page is at https://jinkun-hao.github.io/Portrait3D/.

  • 9 authors
·
Jun 24, 2024

D2S-FLOW: Automated Parameter Extraction from Datasheets for SPICE Model Generation Using Large Language Models

In electronic design, engineers often manually search through extensive documents to retrieve component parameters required for constructing SPICE models, a process that is both labor-intensive and time-consuming. To address this challenge, we present an automated framework called D2S-FLOW that leverages large language models (LLMs) to extract electrical parameters from datasheets and generate SPICE models with high precision and efficiency, significantly reducing the need for manual intervention. Unlike traditional RAG systems, D2S-FLOW employs a workflow to enhance precision in handling unstructured documents and inconsistent naming conventions through three innovative mechanisms: Attention-Guided Document Focusing (AGDF), Hierarchical Document-Enhanced Retrieval (HDER), and Heterogeneous Named Entity Normalization (HNEN). AGDF narrows retrieval to user-selected documents, HDER utilizes document structure for precise parameter localization, and HNEN standardizes terminology via semantic inference. Experimental results demonstrate that the framework achieves an Exact Match (EM) of 0.86, an F1 score of 0.92, and an Exact Correctness (EC) of 0.96, outperforming the strongest baseline by 19.4%, 5.7%, and 13.1%, respectively. Additionally, it reduces API token consumption by 38% and minimizes the irrelevant information ratio to 4%, showcasing substantial improvements in resource efficiency. This research provides an effective automated solution for circuit design.

  • 3 authors
·
Feb 23

PreciseControl: Enhancing Text-To-Image Diffusion Models with Fine-Grained Attribute Control

Recently, we have seen a surge of personalization methods for text-to-image (T2I) diffusion models to learn a concept using a few images. Existing approaches, when used for face personalization, suffer to achieve convincing inversion with identity preservation and rely on semantic text-based editing of the generated face. However, a more fine-grained control is desired for facial attribute editing, which is challenging to achieve solely with text prompts. In contrast, StyleGAN models learn a rich face prior and enable smooth control towards fine-grained attribute editing by latent manipulation. This work uses the disentangled W+ space of StyleGANs to condition the T2I model. This approach allows us to precisely manipulate facial attributes, such as smoothly introducing a smile, while preserving the existing coarse text-based control inherent in T2I models. To enable conditioning of the T2I model on the W+ space, we train a latent mapper to translate latent codes from W+ to the token embedding space of the T2I model. The proposed approach excels in the precise inversion of face images with attribute preservation and facilitates continuous control for fine-grained attribute editing. Furthermore, our approach can be readily extended to generate compositions involving multiple individuals. We perform extensive experiments to validate our method for face personalization and fine-grained attribute editing.

  • 5 authors
·
Jul 24, 2024

ULMRec: User-centric Large Language Model for Sequential Recommendation

Recent advances in Large Language Models (LLMs) have demonstrated promising performance in sequential recommendation tasks, leveraging their superior language understanding capabilities. However, existing LLM-based recommendation approaches predominantly focus on modeling item-level co-occurrence patterns while failing to adequately capture user-level personalized preferences. This is problematic since even users who display similar behavioral patterns (e.g., clicking or purchasing similar items) may have fundamentally different underlying interests. To alleviate this problem, in this paper, we propose ULMRec, a framework that effectively integrates user personalized preferences into LLMs for sequential recommendation. Considering there has the semantic gap between item IDs and LLMs, we replace item IDs with their corresponding titles in user historical behaviors, enabling the model to capture the item semantics. For integrating the user personalized preference, we design two key components: (1) user indexing: a personalized user indexing mechanism that leverages vector quantization on user reviews and user IDs to generate meaningful and unique user representations, and (2) alignment tuning: an alignment-based tuning stage that employs comprehensive preference alignment tasks to enhance the model's capability in capturing personalized information. Through this design, ULMRec achieves deep integration of language semantics with user personalized preferences, facilitating effective adaptation to recommendation. Extensive experiments on two public datasets demonstrate that ULMRec significantly outperforms existing methods, validating the effectiveness of our approach.

  • 4 authors
·
Dec 7, 2024

Enhancing Ligand Pose Sampling for Molecular Docking

Deep learning promises to dramatically improve scoring functions for molecular docking, leading to substantial advances in binding pose prediction and virtual screening. To train scoring functions-and to perform molecular docking-one must generate a set of candidate ligand binding poses. Unfortunately, the sampling protocols currently used to generate candidate poses frequently fail to produce any poses close to the correct, experimentally determined pose, unless information about the correct pose is provided. This limits the accuracy of learned scoring functions and molecular docking. Here, we describe two improved protocols for pose sampling: GLOW (auGmented sampLing with sOftened vdW potential) and a novel technique named IVES (IteratiVe Ensemble Sampling). Our benchmarking results demonstrate the effectiveness of our methods in improving the likelihood of sampling accurate poses, especially for binding pockets whose shape changes substantially when different ligands bind. This improvement is observed across both experimentally determined and AlphaFold-generated protein structures. Additionally, we present datasets of candidate ligand poses generated using our methods for each of around 5,000 protein-ligand cross-docking pairs, for training and testing scoring functions. To benefit the research community, we provide these cross-docking datasets and an open-source Python implementation of GLOW and IVES at https://github.com/drorlab/GLOW_IVES .

  • 2 authors
·
Nov 30, 2023

SQUASH: Serverless and Distributed Quantization-based Attributed Vector Similarity Search

Vector similarity search presents significant challenges in terms of scalability for large and high-dimensional datasets, as well as in providing native support for hybrid queries. Serverless computing and cloud functions offer attractive benefits such as elasticity and cost-effectiveness, but are difficult to apply to data-intensive workloads. Jointly addressing these two main challenges, we present SQUASH, the first fully serverless vector search solution with rich support for hybrid queries. It features OSQ, an optimized and highly parallelizable quantization-based approach for vectors and attributes. Its segment-based storage mechanism enables significant compression in resource-constrained settings and offers efficient dimensional extraction operations. SQUASH performs a single distributed pass to guarantee the return of sufficiently many vectors satisfying the filter predicate, achieving high accuracy and avoiding redundant computation for vectors which fail the predicate. A multi-level search workflow is introduced to prune most vectors early to minimize the load on Function-as-a-Service (FaaS) instances. SQUASH is designed to identify and utilize retention of relevant data in re-used runtime containers, which eliminates redundant I/O and reduces costs. Finally, we demonstrate a new tree-based method for rapid FaaS invocation, enabling the bi-directional flow of data via request/response payloads. Experiments comparing SQUASH with state-of-the-art serverless vector search solutions and server-based baselines on vector search benchmarks confirm significant performance improvements at a lower cost.

  • 2 authors
·
Feb 3

FreeFlux: Understanding and Exploiting Layer-Specific Roles in RoPE-Based MMDiT for Versatile Image Editing

The integration of Rotary Position Embedding (RoPE) in Multimodal Diffusion Transformer (MMDiT) has significantly enhanced text-to-image generation quality. However, the fundamental reliance of self-attention layers on positional embedding versus query-key similarity during generation remains an intriguing question. We present the first mechanistic analysis of RoPE-based MMDiT models (e.g., FLUX), introducing an automated probing strategy that disentangles positional information versus content dependencies by strategically manipulating RoPE during generation. Our analysis reveals distinct dependency patterns that do not straightforwardly correlate with depth, offering new insights into the layer-specific roles in RoPE-based MMDiT. Based on these findings, we propose a training-free, task-specific image editing framework that categorizes editing tasks into three types: position-dependent editing (e.g., object addition), content similarity-dependent editing (e.g., non-rigid editing), and region-preserved editing (e.g., background replacement). For each type, we design tailored key-value injection strategies based on the characteristics of the editing task. Extensive qualitative and quantitative evaluations demonstrate that our method outperforms state-of-the-art approaches, particularly in preserving original semantic content and achieving seamless modifications.

  • 4 authors
·
Mar 20

Differentiability and Optimization of Multiparameter Persistent Homology

Real-valued functions on geometric data -- such as node attributes on a graph -- can be optimized using descriptors from persistent homology, allowing the user to incorporate topological terms in the loss function. When optimizing a single real-valued function (the one-parameter setting), there is a canonical choice of descriptor for persistent homology: the barcode. The operation mapping a real-valued function to its barcode is differentiable almost everywhere, and the convergence of gradient descent for losses using barcodes is relatively well understood. When optimizing a vector-valued function (the multiparameter setting), there is no unique choice of descriptor for multiparameter persistent homology, and many distinct descriptors have been proposed. This calls for the development of a general framework for differentiability and optimization that applies to a wide range of multiparameter homological descriptors. In this article, we develop such a framework and show that it encompasses well-known descriptors of different flavors, such as signed barcodes and the multiparameter persistence landscape. We complement the theory with numerical experiments supporting the idea that optimizing multiparameter homological descriptors can lead to improved performances compared to optimizing one-parameter descriptors, even when using the simplest and most efficiently computable multiparameter descriptors.

  • 5 authors
·
Jun 11, 2024

StableIdentity: Inserting Anybody into Anywhere at First Sight

Recent advances in large pretrained text-to-image models have shown unprecedented capabilities for high-quality human-centric generation, however, customizing face identity is still an intractable problem. Existing methods cannot ensure stable identity preservation and flexible editability, even with several images for each subject during training. In this work, we propose StableIdentity, which allows identity-consistent recontextualization with just one face image. More specifically, we employ a face encoder with an identity prior to encode the input face, and then land the face representation into a space with an editable prior, which is constructed from celeb names. By incorporating identity prior and editability prior, the learned identity can be injected anywhere with various contexts. In addition, we design a masked two-phase diffusion loss to boost the pixel-level perception of the input face and maintain the diversity of generation. Extensive experiments demonstrate our method outperforms previous customization methods. In addition, the learned identity can be flexibly combined with the off-the-shelf modules such as ControlNet. Notably, to the best knowledge, we are the first to directly inject the identity learned from a single image into video/3D generation without finetuning. We believe that the proposed StableIdentity is an important step to unify image, video, and 3D customized generation models.

  • 7 authors
·
Jan 29, 2024 2

Concept Arithmetics for Circumventing Concept Inhibition in Diffusion Models

Motivated by ethical and legal concerns, the scientific community is actively developing methods to limit the misuse of Text-to-Image diffusion models for reproducing copyrighted, violent, explicit, or personal information in the generated images. Simultaneously, researchers put these newly developed safety measures to the test by assuming the role of an adversary to find vulnerabilities and backdoors in them. We use compositional property of diffusion models, which allows to leverage multiple prompts in a single image generation. This property allows us to combine other concepts, that should not have been affected by the inhibition, to reconstruct the vector, responsible for target concept generation, even though the direct computation of this vector is no longer accessible. We provide theoretical and empirical evidence why the proposed attacks are possible and discuss the implications of these findings for safe model deployment. We argue that it is essential to consider all possible approaches to image generation with diffusion models that can be employed by an adversary. Our work opens up the discussion about the implications of concept arithmetics and compositional inference for safety mechanisms in diffusion models. Content Advisory: This paper contains discussions and model-generated content that may be considered offensive. Reader discretion is advised. Project page: https://cs-people.bu.edu/vpetsiuk/arc

  • 2 authors
·
Apr 21, 2024

Alice Benchmarks: Connecting Real World Re-Identification with the Synthetic

For object re-identification (re-ID), learning from synthetic data has become a promising strategy to cheaply acquire large-scale annotated datasets and effective models, with few privacy concerns. Many interesting research problems arise from this strategy, e.g., how to reduce the domain gap between synthetic source and real-world target. To facilitate developing more new approaches in learning from synthetic data, we introduce the Alice benchmarks, large-scale datasets providing benchmarks as well as evaluation protocols to the research community. Within the Alice benchmarks, two object re-ID tasks are offered: person and vehicle re-ID. We collected and annotated two challenging real-world target datasets: AlicePerson and AliceVehicle, captured under various illuminations, image resolutions, etc. As an important feature of our real target, the clusterability of its training set is not manually guaranteed to make it closer to a real domain adaptation test scenario. Correspondingly, we reuse existing PersonX and VehicleX as synthetic source domains. The primary goal is to train models from synthetic data that can work effectively in the real world. In this paper, we detail the settings of Alice benchmarks, provide an analysis of existing commonly-used domain adaptation methods, and discuss some interesting future directions. An online server has been set up for the community to evaluate methods conveniently and fairly. Datasets and the online server details are available at https://sites.google.com/view/alice-benchmarks.

  • 5 authors
·
Oct 6, 2023

SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction

Accurate prediction of Drug-Target Affinity (DTA) is of vital importance in early-stage drug discovery, facilitating the identification of drugs that can effectively interact with specific targets and regulate their activities. While wet experiments remain the most reliable method, they are time-consuming and resource-intensive, resulting in limited data availability that poses challenges for deep learning approaches. Existing methods have primarily focused on developing techniques based on the available DTA data, without adequately addressing the data scarcity issue. To overcome this challenge, we present the SSM-DTA framework, which incorporates three simple yet highly effective strategies: (1) A multi-task training approach that combines DTA prediction with masked language modeling (MLM) using paired drug-target data. (2) A semi-supervised training method that leverages large-scale unpaired molecules and proteins to enhance drug and target representations. This approach differs from previous methods that only employed molecules or proteins in pre-training. (3) The integration of a lightweight cross-attention module to improve the interaction between drugs and targets, further enhancing prediction accuracy. Through extensive experiments on benchmark datasets such as BindingDB, DAVIS, and KIBA, we demonstrate the superior performance of our framework. Additionally, we conduct case studies on specific drug-target binding activities, virtual screening experiments, drug feature visualizations, and real-world applications, all of which showcase the significant potential of our work. In conclusion, our proposed SSM-DTA framework addresses the data limitation challenge in DTA prediction and yields promising results, paving the way for more efficient and accurate drug discovery processes. Our code is available at https://github.com/QizhiPei/SSM-DTA{Github}.

  • 9 authors
·
Jun 20, 2022

Digitize-PID: Automatic Digitization of Piping and Instrumentation Diagrams

Digitization of scanned Piping and Instrumentation diagrams(P&ID), widely used in manufacturing or mechanical industries such as oil and gas over several decades, has become a critical bottleneck in dynamic inventory management and creation of smart P&IDs that are compatible with the latest CAD tools. Historically, P&ID sheets have been manually generated at the design stage, before being scanned and stored as PDFs. Current digitization initiatives involve manual processing and are consequently very time consuming, labour intensive and error-prone.Thanks to advances in image processing, machine and deep learning techniques there are emerging works on P&ID digitization. However, existing solutions face several challenges owing to the variation in the scale, size and noise in the P&IDs, sheer complexity and crowdedness within drawings, domain knowledge required to interpret the drawings. This motivates our current solution called Digitize-PID which comprises of an end-to-end pipeline for detection of core components from P&IDs like pipes, symbols and textual information, followed by their association with each other and eventually, the validation and correction of output data based on inherent domain knowledge. A novel and efficient kernel-based line detection and a two-step method for detection of complex symbols based on a fine-grained deep recognition technique is presented in the paper. In addition, we have created an annotated synthetic dataset, Dataset-P&ID, of 500 P&IDs by incorporating different types of noise and complex symbols which is made available for public use (currently there exists no public P&ID dataset). We evaluate our proposed method on this synthetic dataset and a real-world anonymized private dataset of 12 P&ID sheets. Results show that Digitize-PID outperforms the existing state-of-the-art for P&ID digitization.

  • 4 authors
·
Sep 8, 2021

Any-to-3D Generation via Hybrid Diffusion Supervision

Recent progress in 3D object generation has been fueled by the strong priors offered by diffusion models. However, existing models are tailored to specific tasks, accommodating only one modality at a time and necessitating retraining to change modalities. Given an image-to-3D model and a text prompt, a naive approach is to convert text prompts to images and then use the image-to-3D model for generation. This approach is both time-consuming and labor-intensive, resulting in unavoidable information loss during modality conversion. To address this, we introduce XBind, a unified framework for any-to-3D generation using cross-modal pre-alignment techniques. XBind integrates an multimodal-aligned encoder with pre-trained diffusion models to generate 3D objects from any modalities, including text, images, and audio. We subsequently present a novel loss function, termed Modality Similarity (MS) Loss, which aligns the embeddings of the modality prompts and the rendered images, facilitating improved alignment of the 3D objects with multiple modalities. Additionally, Hybrid Diffusion Supervision combined with a Three-Phase Optimization process improves the quality of the generated 3D objects. Extensive experiments showcase XBind's broad generation capabilities in any-to-3D scenarios. To our knowledge, this is the first method to generate 3D objects from any modality prompts. Project page: https://zeroooooooow1440.github.io/.

  • 5 authors
·
Nov 21, 2024

Benchmarking Computational Methods for Emerging Drug-Drug Interaction Prediction

Motivation: Emerging drug-drug interaction (DDI) prediction is crucial for new drugs but is hindered by distribution changes between known and new drugs in real-world scenarios. Current evaluation often neglects these changes, relying on unrealistic i.i.d. split due to the absence of drug approval data. Results: We propose DDI-Ben, a benchmarking framework for emerging DDI prediction under distribution changes. DDI-Ben introduces a distribution change simulation framework that leverages distribution changes between drug sets as a surrogate for real-world distribution changes of DDIs, and is compatible with various drug split strategies. Through extensive benchmarking on ten representative methods, we show that most existing approaches suffer substantial performance degradation under distribution changes. Our analysis further indicates that large language model (LLM) based methods and the integration of drug-related textual information offer promising robustness against such degradation. To support future research, we release the benchmark datasets with simulated distribution changes. Overall, DDI-Ben highlights the importance of explicitly addressing distribution changes and provides a foundation for developing more resilient methods for emerging DDI prediction. Availability and implementation: Our code and data are available at https://github.com/LARS-research/DDI-Bench.

  • 4 authors
·
Oct 24, 2024