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20222026
most citedDrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations

21 citations · 21 across the 4 of their papers we have counts for

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cs.LG2026

Can Tabular In-Context Learners Generalize to Biomolecular Property Prediction?

Davy Guan, Lu Zhang, Asiri Wijesinghe +7

Predicting biomolecular properties from limited labeled data is a central bottleneck in protein engineering and small-molecule design. As strong pretrained encoders now supply rich…

cs.LG2026

Reference-guided Policy Optimization for Molecular Optimization via LLM Reasoning

Xuan Li, Zhanke Zhou, Zongze Li +4

Large language models (LLMs) benefit substantially from supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR) in reasoning tasks. However, these re…