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molecular prediction

5 papers

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Co-occurring keywords · papers mentioning both

graph neural network (2) drug discovery (2) independent and identically distributed (1) orthogonal base (1) equivariant layer (1) drug toxicity (1) fda label (1) drug-protein binding (1) trigonometry constraint (1) biomedical ai (1)

Papers

Machine Learning Models Assisting the Development of Antibody Therapeutics and Vaccines – an Emerging Trend AAAI 2026 Orthogonal Bases for Equivariant Graph Learning with Provable k-WL Expressive Power JMLR 2025 UniTox: Leveraging LLMs to Curate a Unified Dataset of Drug-Induced Toxicity from FDA Labels NeurIPS 2024 TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction NeurIPS 2022 Towards IID representation learning and its application on biomedical data MIDL 2022