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drug design

28 papers

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Co-occurring keywords

molecular generation (78) graph neural network (3962) diffusion model (3751) molecule generation (58) drug discovery (119) reinforcement learning (4352) molecular design (26) property prediction (38) generative model (2892) molecular representation (64)

Papers

MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic Insights AAAI 2025
Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization EMNLP 2025
Assay2Mol: Large Language Model-based Drug Design Using BioAssay Context EMNLP 2025
Generative Flow Networks for Lead Optimization in Drug Design (Student Abstract) AAAI 2025
Diversity-Aware Reinforcement Learning for de novo Drug Design IJCAI 2025
Graph Diffusion Policy Optimization NIPS 2024
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization NIPS 2024
Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability NIPS 2024
TenGAN: Pure Transformer Encoders Make an Efficient Discrete GAN for De Novo Molecular Generation AISTATS 2024
Reprogramming Pretrained Target-Specific Diffusion Models for Dual-Target Drug Design NIPS 2024
ProtGO: Function-Guided Protein Modeling for Unified Representation Learning NIPS 2024
Navigating Chemical Space with Latent Flows NIPS 2024
Unified Guidance for Geometry-Conditioned Molecular Generation NIPS 2024
A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences NIPS 2024
A Systematic Survey of Chemical Pre-trained Models IJCAI 2023
MDM: Molecular Diffusion Model for 3D Molecule Generation AAAI 2023
Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration NIPS 2023
De novo Drug Design using Reinforcement Learning with Multiple GPT Agents NIPS 2023
LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion NIPS 2023
DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design ICML 2023
Zero-Shot 3D Drug Design by Sketching and Generating NIPS 2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NIPS 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets ICML 2022
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NIPS 2021