conftrace_

drug discovery

119 papers

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Co-occurring keywords

graph neural network (3962) molecular generation (78) molecular representation (64) molecule generation (58) large language model (13587) contrastive learning (4032) diffusion model (3751) virtual screening (11) molecular property prediction (84) language model (4599)

Papers

Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion NIPS 2023
Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions NIPS 2023
FABind: Fast and Accurate Protein-Ligand Binding NIPS 2023
Retrosynthetic Planning with Dual Value Networks ICML 2023
CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift NIPS 2023
Nonmyopic Multiclass Active Search with Diminishing Returns for Diverse Discovery AISTATS 2023
MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation IJCAI 2023
A Unified View of Deep Learning for Reaction and Retrosynthesis Prediction: Current Status and Future Challenges IJCAI 2023
Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions ICML 2023
Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery AAAI 2023
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation AAAI 2023
LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023
Exploring Chemical Space with Score-based Out-of-distribution Generation ICML 2023
Industry-Scale Orchestrated Federated Learning for Drug Discovery AAAI 2023
HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract) AAAI 2022
Adaptive Sampling for Discovery NIPS 2022
Regularized Molecular Conformation Fields NIPS 2022
TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction NIPS 2022
Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks NIPS 2022
GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy NIPS 2022
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NIPS 2022
Learning to Rank Articles for Molecular Queries AAAI 2022
Antibody-Antigen Docking and Design via Hierarchical Structure Refinement ICML 2022
Generating 3D Molecules for Target Protein Binding ICML 2022
An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NIPS 2022