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molecular design

26 papers

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Co-occurring keywords

drug discovery (119) molecular generation (78) graph neural network (3962) generative model (2892) property prediction (38) drug design (28) bayesian optimization (624) reinforcement learning (4352) deep generative model (143) genetic algorithm (109)

Papers

De Novo Molecular and Crystal Design with Latent Space Bayesian Optimization AAAI 2025
BindGPT: A Scalable Framework for 3D Molecular Design via Language Modeling and Reinforcement Learning AAAI 2025
Multi-Objective Molecular Design Through Learning Latent Pareto Set AAAI 2025
Generative Modeling of Molecular Dynamics Trajectories NIPS 2024
MANDREL: Modular Reinforcement Learning Pipelines for Material Discovery AAAI 2024
Generalized Protein Pocket Generation with Prior-Informed Flow Matching NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024
Diffusion Twigs with Loop Guidance for Conditional Graph Generation NIPS 2024
Antigen-Specific Antibody Design via Direct Energy-based Preference Optimization NIPS 2024
Unifying Molecular and Textual Representations via Multi-task Language Modelling ICML 2023
Extrapolative Controlled Sequence Generation via Iterative Refinement ICML 2023
Optimizing over trained GNNs via symmetry breaking NIPS 2023
Practical and Asymptotically Exact Conditional Sampling in Diffusion Models NIPS 2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation IJCAI 2023
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022
Multi-objective Deep Data Generation with Correlated Property Control NIPS 2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NIPS 2022
Molecule Generation by Principal Subgraph Mining and Assembling NIPS 2022
Generating 3D Molecules for Target Protein Binding ICML 2022
Reinforced Genetic Algorithm for Structure-based Drug Design NIPS 2022
Towards understanding retrosynthesis by energy-based models NIPS 2021
ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendations AISTATS 2020
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics ICML 2020
Goal-directed Generation of Discrete Structures with Conditional Generative Models NIPS 2020
Improving Molecular Design by Stochastic Iterative Target Augmentation ICML 2020