drug discovery

On the Scalability of GNNs for Molecular Graphs NeurIPS 2024 Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models ICML 2024 Repurformer: Transformers for Repurposing-Aware Molecule Generation ACL 2024 RGFN: Synthesizable Molecular Generation Using GFlowNets NeurIPS 2024 SALSA: Semantically-Aware Latent Space Autoencoder AAAI 2024 Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment ICLR 2024 Sliced Denoising: A Physics-Informed Molecular Pre-Training Method ICLR 2024 S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search NeurIPS 2024 SPARK: Harnessing Human-Centered Workflows with Biomedical Foundation Models for Drug Discovery IJCAI 2024 SubgDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning NeurIPS 2024 TurboHopp: Accelerated Molecule Scaffold Hopping with Consistency Models NeurIPS 2024 WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking NeurIPS 2024 A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining ICML 2023 A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023 BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations EMNLP 2023 Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D ICML 2023 CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift NeurIPS 2023 Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation AAAI 2023 Context-enriched molecule representations improve few-shot drug discovery ICLR 2023 Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions ICML 2023 DrugOOD: Out-of-Distribution Dataset Curator and Benchmark for AI-Aided Drug Discovery – a Focus on Affinity Prediction Problems with Noise Annotations AAAI 2023 E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking ICLR 2023 Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language ICML 2023 Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023 FABind: Fast and Accurate Protein-Ligand Binding NeurIPS 2023