binding affinity

Bridging the Gap between Learning and Inference for Diffusion-Based Molecule Generation ACML 2025 Enhancing Ligand Validity and Affinity in Structure-Based Drug Design with Multi-Reward Optimization ICML 2025 Large Language and Protein Assistant for Protein-Protein Interactions Prediction ACL 2025 Multi-objective antibody design with constrained preference optimization ICLR 2025 PAMol: Pocket-Aware Drug Design Method with Hypergraph Representation of Protein Pocket Structure and Feature Fusion IJCAI 2025 Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NeurIPS 2024 Binding-Adaptive Diffusion Models for Structure-Based Drug Design AAAI 2024 Generalized Protein Pocket Generation with Prior-Informed Flow Matching NeurIPS 2024 Generating Novel Leads for Drug Discovery Using LLMs with Logical Feedback AAAI 2024 Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation ICML 2024 Knowledge Enhanced Representation Learning for Drug Discovery AAAI 2024 MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space ICML 2024 Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models ICLR 2024 Stabilizing Policy Gradients for Stochastic Differential Equations via Consistency with Perturbation Process ICML 2024 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction ICLR 2023 Molecule Generation For Target Protein Binding with Structural Motifs ICLR 2023 Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction ICLR 2023 AND/OR branch-and-bound for computational protein design optimizing K* UAI 2022 Graph Neural Networks with Adaptive Readouts NeurIPS 2022 LIMO: Latent Inceptionism for Targeted Molecule Generation ICML 2022 Reinforced Genetic Algorithm for Structure-based Drug Design NeurIPS 2022