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byAK and the research community

Mar 14

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}.

LMM-R1: Empowering 3B LMMs with Strong Reasoning Abilities Through Two-Stage Rule-Based RL

Enhancing reasoning in Large Multimodal Models (LMMs) faces unique challenges from the complex interplay between visual perception and logical reasoning, particularly in compact 3B-parameter architectures where architectural constraints limit reasoning capacity and modality alignment. While rule-based reinforcement learning (RL) excels in text-only domains, its multimodal extension confronts two critical barriers: (1) data limitations due to ambiguous answers and scarce complex reasoning examples, and (2) degraded foundational reasoning induced by multimodal pretraining. To address these challenges, we propose \method, a two-stage framework adapting rule-based RL for multimodal reasoning through Foundational Reasoning Enhancement (FRE) followed by Multimodal Generalization Training (MGT). The FRE stage first strengthens reasoning abilities using text-only data with rule-based RL, then the MGT stage generalizes these reasoning capabilities to multimodal domains. Experiments on Qwen2.5-VL-Instruct-3B demonstrate that \method achieves 4.83\% and 4.5\% average improvements over baselines in multimodal and text-only benchmarks, respectively, with a 3.63\% gain in complex Football Game tasks. These results validate that text-based reasoning enhancement enables effective multimodal generalization, offering a data-efficient paradigm that bypasses costly high-quality multimodal training data.