conftrace_

molecular generation

78 papers

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Co-occurring keywords

diffusion model (3751) drug design (28) drug discovery (119) graph neural network (3962) variational autoencoder (1288) generative model (2892) reinforcement learning (4352) equivariant neural network (75) protein structure (59) molecule generation (58)

Papers

Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023
Compositional Sculpting of Iterative Generative Processes NIPS 2023
AbODE: Ab initio antibody design using conjoined ODEs ICML 2023
BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations EMNLP 2023
3D molecule generation by denoising voxel grids NIPS 2023
Score-based Generative Modeling of Graphs via the System of Stochastic Differential Equations ICML 2022
Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets ICML 2022
Modular Flows: Differential Molecular Generation NIPS 2022
3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design ICML 2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NIPS 2022
Zero-Shot 3D Drug Design by Sketching and Generating NIPS 2022
A 3D Generative Model for Structure-Based Drug Design NIPS 2021
Improving black-box optimization in VAE latent space using decoder uncertainty NIPS 2021
E(n) Equivariant Normalizing Flows NIPS 2021
Towered Actor Critic For Handling Multiple Action Types In Reinforcement Learning For Drug Discovery AAAI 2021
MolGrow: A Graph Normalizing Flow for Hierarchical Molecular Generation AAAI 2021
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation NIPS 2021
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models NIPS 2020
Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning ICML 2020
Guiding Deep Molecular Optimization with Genetic Exploration NIPS 2020
Deterministic Decoding for Discrete Data in Variational Autoencoders AISTATS 2020
Reinforced Molecular Optimization with Neighborhood-Controlled Grammars NIPS 2020
CORE: Automatic Molecule Optimization Using Copy & Refine Strategy AAAI 2020
A Generative Model for Molecular Distance Geometry ICML 2020
Barking up the right tree: an approach to search over molecule synthesis DAGs NIPS 2020