drug discovery

How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules ICLR 2023 Industry-Scale Orchestrated Federated Learning for Drug Discovery AAAI 2023 Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery AAAI 2023 LagNet: Deep Lagrangian Mechanics for Plug-and-Play Molecular Representation Learning AAAI 2023 Learning Chemical Rules of Retrosynthesis with Pre-training AAAI 2023 Lo-Hi: Practical ML Drug Discovery Benchmark NeurIPS 2023 Modelling Cellular Perturbations with the Sparse Additive Mechanism Shift Variational Autoencoder NeurIPS 2023 Molecule Joint Auto-Encoding: Trajectory Pretraining with 2D and 3D Diffusion NeurIPS 2023 MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation IJCAI 2023 Nonmyopic Multiclass Active Search with Diminishing Returns for Diverse Discovery AISTATS 2023 On Pre-training Language Model for Antibody ICLR 2023 Retrieval-based Controllable Molecule Generation ICLR 2023 Retrosynthesis Prediction with Local Template Retrieval AAAI 2023 Retrosynthetic Planning with Dual Value Networks ICML 2023 Understanding the Limitations of Deep Models for Molecular property prediction: Insights and Solutions NeurIPS 2023 Adaptive Sampling for Discovery NeurIPS 2022 An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries NeurIPS 2022 Antibody-Antigen Docking and Design via Hierarchical Structure Refinement ICML 2022 Biomedical NER for the Enterprise with Distillated BERN2 and the Kazu Framework EMNLP 2022 EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction ICML 2022 GeneDisco: A Benchmark for Experimental Design in Drug Discovery ICLR 2022 Generating 3D Molecules for Target Protein Binding ICML 2022 Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks NeurIPS 2022 GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy NeurIPS 2022 HuggingMolecules: An Open-Source Library for Transformer-Based Molecular Property Prediction (Student Abstract) AAAI 2022