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

ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery NIPS 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
Transformer-based Objective-reinforced Generative Adversarial Network to Generate Desired Molecules IJCAI 2022
Towards understanding retrosynthesis by energy-based models NIPS 2021
MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization AAAI 2021
Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery NIPS 2021
Towered Actor Critic For Handling Multiple Action Types In Reinforcement Learning For Drug Discovery AAAI 2021
An Interpretable Framework for Drug-Target Interaction with Gated Cross Attention MLHC 2021
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles NIPS 2021
Hierarchical Generation of Molecular Graphs using Structural Motifs ICML 2020
Multi-Objective Molecule Generation using Interpretable Substructures ICML 2020
Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules AAAI 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 NIPS 2017