virtual screening

Learning Protein–Ligand Binding in Hyperbolic Space AAAI 2026 S²Drug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening AAAI 2026 DrugHash: Hashing Based Contrastive Learning for Virtual Screening AAAI 2025 Drug-TTA: Test-Time Adaptation for Drug Virtual Screening via Multi-task Meta-Auxiliary Learning ICML 2025 Generative Flows on Synthetic Pathway for Drug Design ICLR 2025 MADD: Multi-Agent Drug Discovery Orchestra EMNLP 2025 PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching ICLR 2025 Reframing Structure-Based Drug Design Model Evaluation via Metrics Correlated to Practical Needs ICLR 2025 CLIPZyme: Reaction-Conditioned Virtual Screening of Enzymes ICML 2024 Protein-ligand binding representation learning from fine-grained interactions ICLR 2024 S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NeurIPS 2024 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NeurIPS 2024 DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening NeurIPS 2023 M$^2$Hub: Unlocking the Potential of Machine Learning for Materials Discovery NeurIPS 2023 An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NeurIPS 2022 ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery NeurIPS 2022 Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery NeurIPS 2021