conftrace_

virtual screening

11 papers

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Also known as

VS

Co-occurring keywords

drug discovery (119) contrastive learning (4032) molecular representation (64) variational autoencoder (1288) representation learning (6206) molecule property prediction (3) dataset curation (38) protein structure (59) molecular property prediction (84) inverse optimal transport (3)

Papers

S²Drug: Bridging Protein Sequence and 3D Structure in Contrastive Representation Learning for Virtual Screening AAAI 2026
Learning Protein–Ligand Binding in Hyperbolic Space AAAI 2026
MADD: Multi-Agent Drug Discovery Orchestra EMNLP 2025
DrugHash: Hashing Based Contrastive Learning for Virtual Screening AAAI 2025
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NIPS 2024
S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NIPS 2024
M$^2$Hub: Unlocking the Potential of Machine Learning for Materials Discovery NIPS 2023
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening NIPS 2023
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NIPS 2022
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery NIPS 2022
Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery NIPS 2021