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Jul 28

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}.

Transformers to SSMs: Distilling Quadratic Knowledge to Subquadratic Models

Transformer architectures have become a dominant paradigm for domains like language modeling but suffer in many inference settings due to their quadratic-time self-attention. Recently proposed subquadratic architectures, such as Mamba, have shown promise, but have been pretrained with substantially less computational resources than the strongest Transformer models. In this work, we present a method that is able to distill a pretrained Transformer architecture into alternative architectures such as state space models (SSMs). The key idea to our approach is that we can view both Transformers and SSMs as applying different forms of mixing matrices over the token sequences. We can thus progressively distill the Transformer architecture by matching different degrees of granularity in the SSM: first matching the mixing matrices themselves, then the hidden units at each block, and finally the end-to-end predictions. Our method, called MOHAWK, is able to distill a Mamba-2 variant based on the Phi-1.5 architecture (Phi-Mamba) using only 3B tokens and a hybrid version (Hybrid Phi-Mamba) using 5B tokens. Despite using less than 1% of the training data typically used to train models from scratch, Phi-Mamba boasts substantially stronger performance compared to all past open-source non-Transformer models. MOHAWK allows models like SSMs to leverage computational resources invested in training Transformer-based architectures, highlighting a new avenue for building such models.

Mamba YOLO: SSMs-Based YOLO For Object Detection

Propelled by the rapid advancement of deep learning technologies, the YOLO series has set a new benchmark for real-time object detectors. Researchers have continuously explored innovative applications of reparameterization, efficient layer aggregation networks, and anchor-free techniques on the foundation of YOLO. To further enhance detection performance, Transformer-based structures have been introduced, significantly expanding the model's receptive field and achieving notable performance gains. However, such improvements come at a cost, as the quadratic complexity of the self-attention mechanism increases the computational burden of the model. Fortunately, the emergence of State Space Models (SSM) as an innovative technology has effectively mitigated the issues caused by quadratic complexity. In light of these advancements, we introduce Mamba-YOLO a novel object detection model based on SSM. Mamba-YOLO not only optimizes the SSM foundation but also adapts specifically for object detection tasks. Given the potential limitations of SSM in sequence modeling, such as insufficient receptive field and weak image locality, we have designed the LSBlock and RGBlock. These modules enable more precise capture of local image dependencies and significantly enhance the robustness of the model. Extensive experimental results on the publicly available benchmark datasets COCO and VOC demonstrate that Mamba-YOLO surpasses the existing YOLO series models in both performance and competitiveness, showcasing its substantial potential and competitive edge.The PyTorch code is available at:https://github.com/HZAI-ZJNU/Mamba-YOLO

Motion Mamba: Efficient and Long Sequence Motion Generation with Hierarchical and Bidirectional Selective SSM

Human motion generation stands as a significant pursuit in generative computer vision, while achieving long-sequence and efficient motion generation remains challenging. Recent advancements in state space models (SSMs), notably Mamba, have showcased considerable promise in long sequence modeling with an efficient hardware-aware design, which appears to be a promising direction to build motion generation model upon it. Nevertheless, adapting SSMs to motion generation faces hurdles since the lack of a specialized design architecture to model motion sequence. To address these challenges, we propose Motion Mamba, a simple and efficient approach that presents the pioneering motion generation model utilized SSMs. Specifically, we design a Hierarchical Temporal Mamba (HTM) block to process temporal data by ensemble varying numbers of isolated SSM modules across a symmetric U-Net architecture aimed at preserving motion consistency between frames. We also design a Bidirectional Spatial Mamba (BSM) block to bidirectionally process latent poses, to enhance accurate motion generation within a temporal frame. Our proposed method achieves up to 50% FID improvement and up to 4 times faster on the HumanML3D and KIT-ML datasets compared to the previous best diffusion-based method, which demonstrates strong capabilities of high-quality long sequence motion modeling and real-time human motion generation. See project website https://steve-zeyu-zhang.github.io/MotionMamba/

Quamba: A Post-Training Quantization Recipe for Selective State Space Models

State Space Models (SSMs) have emerged as an appealing alternative to Transformers for large language models, achieving state-of-the-art accuracy with constant memory complexity which allows for holding longer context lengths than attention-based networks. The superior computational efficiency of SSMs in long sequence modeling positions them favorably over Transformers in many scenarios. However, improving the efficiency of SSMs on request-intensive cloud-serving and resource-limited edge applications is still a formidable task. SSM quantization is a possible solution to this problem, making SSMs more suitable for wide deployment, while still maintaining their accuracy. Quantization is a common technique to reduce the model size and to utilize the low bit-width acceleration features on modern computing units, yet existing quantization techniques are poorly suited for SSMs. Most notably, SSMs have highly sensitive feature maps within the selective scan mechanism (i.e., linear recurrence) and massive outliers in the output activations which are not present in the output of token-mixing in the self-attention modules. To address this issue, we propose a static 8-bit per-tensor SSM quantization method which suppresses the maximum values of the input activations to the selective SSM for finer quantization precision and quantizes the output activations in an outlier-free space with Hadamard transform. Our 8-bit weight-activation quantized Mamba 2.8B SSM benefits from hardware acceleration and achieves a 1.72x lower generation latency on an Nvidia Orin Nano 8G, with only a 0.9% drop in average accuracy on zero-shot tasks. The experiments demonstrate the effectiveness and practical applicability of our approach for deploying SSM-based models of all sizes on both cloud and edge platforms.

Point2SSM: Learning Morphological Variations of Anatomies from Point Cloud

We present Point2SSM, a novel unsupervised learning approach for constructing correspondence-based statistical shape models (SSMs) directly from raw point clouds. SSM is crucial in clinical research, enabling population-level analysis of morphological variation in bones and organs. Traditional methods of SSM construction have limitations, including the requirement of noise-free surface meshes or binary volumes, reliance on assumptions or templates, and prolonged inference times due to simultaneous optimization of the entire cohort. Point2SSM overcomes these barriers by providing a data-driven solution that infers SSMs directly from raw point clouds, reducing inference burdens and increasing applicability as point clouds are more easily acquired. While deep learning on 3D point clouds has seen success in unsupervised representation learning and shape correspondence, its application to anatomical SSM construction is largely unexplored. We conduct a benchmark of state-of-the-art point cloud deep networks on the SSM task, revealing their limited robustness to clinical challenges such as noisy, sparse, or incomplete input and limited training data. Point2SSM addresses these issues through an attention-based module, providing effective correspondence mappings from learned point features. Our results demonstrate that the proposed method significantly outperforms existing networks in terms of accurate surface sampling and correspondence, better capturing population-level statistics.

Serpent: Scalable and Efficient Image Restoration via Multi-scale Structured State Space Models

The landscape of computational building blocks of efficient image restoration architectures is dominated by a combination of convolutional processing and various attention mechanisms. However, convolutional filters, while efficient, are inherently local and therefore struggle with modeling long-range dependencies in images. In contrast, attention excels at capturing global interactions between arbitrary image regions, but suffers from a quadratic cost in image dimension. In this work, we propose Serpent, an efficient architecture for high-resolution image restoration that combines recent advances in state space models (SSMs) with multi-scale signal processing in its core computational block. SSMs, originally introduced for sequence modeling, can maintain a global receptive field with a favorable linear scaling in input size. We propose a novel hierarchical architecture inspired by traditional signal processing principles, that converts the input image into a collection of sequences and processes them in a multi-scale fashion. Our experimental results demonstrate that Serpent can achieve reconstruction quality on par with state-of-the-art techniques, while requiring orders of magnitude less compute (up to 150 fold reduction in FLOPS) and a factor of up to 5times less GPU memory while maintaining a compact model size. The efficiency gains achieved by Serpent are especially notable at high image resolutions.

Quamba2: A Robust and Scalable Post-training Quantization Framework for Selective State Space Models

State Space Models (SSMs) are emerging as a compelling alternative to Transformers because of their consistent memory usage and high performance. Despite this, scaling up SSMs on cloud services or limited-resource devices is challenging due to their storage requirements and computational power. To overcome this, quantizing SSMs with low bit-width data formats can reduce model size and benefit from hardware acceleration. As SSMs are prone to quantization-induced errors, recent efforts have focused on optimizing a particular model or bit-width for efficiency without sacrificing performance. However, distinct bit-width configurations are essential for different scenarios, like W4A8 for boosting large-batch decoding speed, and W4A16 for enhancing generation speed in short prompt applications for a single user. To this end, we present Quamba2, compatible with W8A8, W4A8, and W4A16 for both Mamba1 and Mamba2 backbones, addressing the growing demand for SSM deployment on various platforms. Based on the channel order preserving and activation persistence of SSMs, we propose an offline approach to quantize inputs of a linear recurrence in 8-bit by sorting and clustering for input x, combined with a per-state-group quantization for input-dependent parameters B and C. To ensure compute-invariance in the SSM output, we rearrange weights offline according to the clustering sequence. The experiments show that Quamba2-8B outperforms several state-of-the-art SSM quantization methods and delivers 1.3times and 3times speed-ups in the pre-filling and generation stages, respectively, while offering 4times memory reduction with only a 1.6% average accuracy drop. The evaluation on MMLU shows the generalizability and robustness of our framework. The code and quantized models will be released at: https://github.com/enyac-group/Quamba.