molecular design

BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning AAAI 2025 De Novo Molecular and Crystal Design with Latent Space Bayesian Optimization AAAI 2025 Multi-Objective Molecular Design Through Learning Latent Pareto Set AAAI 2025 Neural Genetic Search in Discrete Spaces ICML 2025 OSDA Agent: Leveraging Large Language Models for De Novo Design of Organic Structure Directing Agents ICLR 2025 TFG-Flow: Training-free Guidance in Multimodal Generative Flow ICLR 2025 Antigen-Specific Antibody Design via Direct Energy-based Preference Optimization NeurIPS 2024 Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design ICLR 2024 Diffusion Twigs with Loop Guidance for Conditional Graph Generation NeurIPS 2024 Generalized Protein Pocket Generation with Prior-Informed Flow Matching NeurIPS 2024 Generative Modeling of Molecular Dynamics Trajectories NeurIPS 2024 Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NeurIPS 2024 MANDREL: Modular Reinforcement Learning Pipelines for Material Discovery AAAI 2024 Searching for High-Value Molecules Using Reinforcement Learning and Transformers ICLR 2024 Extrapolative Controlled Sequence Generation via Iterative Refinement ICML 2023 MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation IJCAI 2023 Optimizing over trained GNNs via symmetry breaking NeurIPS 2023 Practical and Asymptotically Exact Conditional Sampling in Diffusion Models NeurIPS 2023 Unifying Molecular and Textual Representations via Multi-task Language Modelling ICML 2023 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022 Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design ICLR 2022 Generating 3D Molecules for Target Protein Binding ICML 2022 Molecule Generation by Principal Subgraph Mining and Assembling NeurIPS 2022 Multi-objective Deep Data Generation with Correlated Property Control NeurIPS 2022 Multi-objective Optimization by Learning Space Partition ICLR 2022