drug discovery

Learning to Extend Molecular Scaffolds with Structural Motifs ICLR 2022 Learning to Rank Articles for Molecular Queries AAAI 2022 Regularized Molecular Conformation Fields NeurIPS 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization NeurIPS 2022 Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery ICLR 2022 TANKBind: Trigonometry-Aware Neural NetworKs for Drug-Protein Binding Structure Prediction NeurIPS 2022 ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery NeurIPS 2022 Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules IJCAI 2022 An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention MLHC 2021 Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery NeurIPS 2021 GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles NeurIPS 2021 MARS: Markov Molecular Sampling for Multi-objective Drug Discovery ICLR 2021 MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization AAAI 2021 Molecule Optimization by Explainable Evolution ICLR 2021 Towards understanding retrosynthesis by energy-based models NeurIPS 2021 Towered Actor Critic For Handling Multiple Action Types In Reinforcement Learning For Drug Discovery AAAI 2021 Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules AAAI 2020 Hierarchical Generation of Molecular Graphs using Structural Motifs ICML 2020 Multi-Objective Molecule Generation using Interpretable Substructures ICML 2020 NeVAE: A Deep Generative Model for Molecular Graphs AAAI 2019 Self-Attention Based Molecule Representation for Predicting Drug-Target Interaction MLHC 2019 CRF-LSTM Text Mining Method Unveiling the Pharmacological Mechanism of Off-target Side Effect of Anti-Multiple Myeloma Drugs ACL 2018 Interpretable Drug Target Prediction Using Deep Neural Representation IJCAI 2018 Weakly Supervised Learning of Single-Cell Feature Embeddings CVPR 2018 Protein Interface Prediction using Graph Convolutional Networks NeurIPS 2017