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byAK and the research community

Jul 30

Transformers for molecular property prediction: Domain adaptation efficiently improves performance

Most of the current transformer-based chemical language models are pre-trained on millions to billions of molecules. However, the improvement from such scaling in dataset size is not confidently linked to improved molecular property prediction. The aim of this study is to investigate and overcome some of the limitations of transformer models in predicting molecular properties. Specifically, we examine the impact of pre-training dataset size and diversity on the performance of transformer models and investigate the use of domain adaptation as a technique for improving model performance. First, our findings indicate that increasing pretraining dataset size beyond 400K molecules from the GuacaMol dataset does not result in a significant improvement on four ADME endpoints, namely, solubility, permeability, microsomal stability, and plasma protein binding. Second, our results demonstrate that using domain adaptation by further training the transformer model on a small set of domain-relevant molecules, i.e., a few hundred to a few thousand, using multi-task regression of physicochemical properties was sufficient to significantly improve performance for three out of the four investigated ADME endpoints (P-value < 0.001). Finally, we observe that a model pre-trained on 400K molecules and domain adopted on a few hundred/thousand molecules performs similarly (P-value > 0.05) to more complicated transformer models like MolBERT(pre-trained on 1.3M molecules) and MolFormer (pre-trained on 100M molecules). A comparison to a random forest model trained on basic physicochemical properties showed similar performance to the examined transformer models. We believe that current transformer models can be improved through further systematic analysis of pre-training and downstream data, pre-training objectives, and scaling laws, ultimately leading to better and more helpful models.

Windows Agent Arena: Evaluating Multi-Modal OS Agents at Scale

Large language models (LLMs) show remarkable potential to act as computer agents, enhancing human productivity and software accessibility in multi-modal tasks that require planning and reasoning. However, measuring agent performance in realistic environments remains a challenge since: (i) most benchmarks are limited to specific modalities or domains (e.g. text-only, web navigation, Q&A, coding) and (ii) full benchmark evaluations are slow (on order of magnitude of days) given the multi-step sequential nature of tasks. To address these challenges, we introduce the Windows Agent Arena: a reproducible, general environment focusing exclusively on the Windows operating system (OS) where agents can operate freely within a real Windows OS and use the same wide range of applications, tools, and web browsers available to human users when solving tasks. We adapt the OSWorld framework (Xie et al., 2024) to create 150+ diverse Windows tasks across representative domains that require agent abilities in planning, screen understanding, and tool usage. Our benchmark is scalable and can be seamlessly parallelized in Azure for a full benchmark evaluation in as little as 20 minutes. To demonstrate Windows Agent Arena's capabilities, we also introduce a new multi-modal agent, Navi. Our agent achieves a success rate of 19.5% in the Windows domain, compared to 74.5% performance of an unassisted human. Navi also demonstrates strong performance on another popular web-based benchmark, Mind2Web. We offer extensive quantitative and qualitative analysis of Navi's performance, and provide insights into the opportunities for future research in agent development and data generation using Windows Agent Arena. Webpage: https://microsoft.github.io/WindowsAgentArena Code: https://github.com/microsoft/WindowsAgentArena

Augmentation Invariant Discrete Representation for Generative Spoken Language Modeling

Generative Spoken Language Modeling research focuses on optimizing speech Language Models (LMs) using raw audio recordings without accessing any textual supervision. Such speech LMs usually operate over discrete units obtained from quantizing internal representations of self-supervised models. Although such units show impressive modeling results, their robustness capabilities have not been extensively investigated. This work focuses on improving the robustness of discrete input representations for generative spoken language modeling. First, we formally define how to measure the robustness of such representations to various signal variations that do not alter the spoken information (e.g., time-stretch). Next, we empirically demonstrate how current state-of-the-art representation models lack robustness to such variations. To overcome this, we propose an effective and efficient method to learn robust discrete speech representation for generative spoken language modeling. The proposed approach is based on applying a set of signal transformations to the speech signal and optimizing the model using an iterative pseudo-labeling scheme. Our method significantly improves over the evaluated baselines when considering encoding and modeling metrics. We additionally evaluate our method on the speech-to-speech translation task, considering Spanish-English and French-English translations, and show the proposed approach outperforms the evaluated baselines.

The X-ray Integral Field Unit at the end of the Athena reformulation phase

The Athena mission entered a redefinition phase in July 2022, driven by the imperative to reduce the mission cost at completion for the European Space Agency below an acceptable target, while maintaining the flagship nature of its science return. This notably called for a complete redesign of the X-ray Integral Field Unit (X-IFU) cryogenic architecture towards a simpler active cooling chain. Passive cooling via successive radiative panels at spacecraft level is now used to provide a 50 K thermal environment to an X-IFU owned cryostat. 4.5 K cooling is achieved via a single remote active cryocooler unit, while a multi-stage Adiabatic Demagnetization Refrigerator ensures heat lift down to the 50 mK required by the detectors. Amidst these changes, the core concept of the readout chain remains robust, employing Transition Edge Sensor microcalorimeters and a SQUID-based Time-Division Multiplexing scheme. Noteworthy is the introduction of a slower pixel. This enables an increase in the multiplexing factor (from 34 to 48) without compromising the instrument energy resolution, hence keeping significant system margins to the new 4 eV resolution requirement. This allows reducing the number of channels by more than a factor two, and thus the resource demands on the system, while keeping a 4' field of view (compared to 5' before). In this article, we will give an overview of this new architecture, before detailing its anticipated performances. Finally, we will present the new X-IFU schedule, with its short term focus on demonstration activities towards a mission adoption in early 2027.