drug design

3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery ICLR 2025 Assay2Mol: Large Language Model-based Drug Design Using BioAssay Context EMNLP 2025 Diversity-Aware Reinforcement Learning for de novo Drug Design IJCAI 2025 Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025 Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization EMNLP 2025 MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025 Multi-domain Distribution Learning for De Novo Drug Design ICLR 2025 SemlaFlow – Efficient 3D Molecular Generation with Latent Attention and Equivariant Flow Matching AISTATS 2025 ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design ICLR 2025 Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NeurIPS 2024 A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences NeurIPS 2024 Graph Diffusion Policy Optimization NeurIPS 2024 Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NeurIPS 2024 Navigating Chemical Space with Latent Flows NeurIPS 2024 ProtGO: Function-Guided Protein Modeling for Unified Representation Learning NeurIPS 2024 Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NeurIPS 2024 TenGAN: Pure Transformer Encoders Make an Efficient Discrete GAN for De Novo Molecular Generation AISTATS 2024 Unified Guidance for Geometry-Conditioned Molecular Generation NeurIPS 2024 O-GNN: incorporating ring priors into molecular modeling ICLR 2023 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction ICLR 2023 A Systematic Survey of Chemical Pre-trained Models IJCAI 2023 DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design ICML 2023 De novo Drug Design using Reinforcement Learning with Multiple GPT Agents NeurIPS 2023 Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design ICLR 2023 Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration NeurIPS 2023