| DPPIN: A Biological Repository of Dynamic Protein-Protein Interaction Network Data | Jul 5, 2021 | AttributeDrug Discovery | CodeCode Available | 1 |
| DebiasedDTA: A Framework for Improving the Generalizability of Drug-Target Affinity Prediction Models | Jul 4, 2021 | Drug DiscoveryEnsemble Learning | CodeCode Available | 0 |
| Toward Drug-Target Interaction Prediction via Ensemble Modeling and Transfer Learning | Jul 2, 2021 | Deep LearningDrug Discovery | —Unverified | 0 |
| Quantitative Evaluation of Explainable Graph Neural Networks for Molecular Property Prediction | Jul 1, 2021 | Drug DiscoveryExplainable artificial intelligence | CodeCode Available | 1 |
| Molecule Generation by Principal Subgraph Mining and Assembling | Jun 29, 2021 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles | Jun 8, 2021 | Drug Discovery | CodeCode Available | 1 |
| Augmenting Molecular Deep Generative Models with Topological Data Analysis Representations | Jun 8, 2021 | Drug DiscoveryTopological Data Analysis | —Unverified | 0 |
| A critical look at the current train/test split in machine learning | Jun 8, 2021 | Active LearningBenchmarking | —Unverified | 0 |
| DIPS-Plus: The Enhanced Database of Interacting Protein Structures for Interface Prediction | Jun 6, 2021 | Drug DiscoveryProtein Interface Prediction | CodeCode Available | 1 |
| MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing | Jun 5, 2021 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning | Jun 5, 2021 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery | Jun 4, 2021 | Drug DiscoveryGraph Attention | CodeCode Available | 1 |
| A Novel Framework Integrating AI Model and Enzymological Experiments Promotes Identification of SARS-CoV-2 3CL Protease Inhibitors and Activity-based Probe | May 29, 2021 | Deep LearningDrug Discovery | —Unverified | 0 |
| DMInet: An Accurate and Highly Flexible Deep Learning Framework for Drug Membrane Interaction with Membrane Selectivity | May 27, 2021 | Drug Discovery | —Unverified | 0 |
| A Knowledge Graph-Enhanced Tensor Factorisation Model for Discovering Drug Targets | May 20, 2021 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Quantifying sources of uncertainty in drug discovery predictions with probabilistic models | May 18, 2021 | BIG-bench Machine LearningDecision Making | CodeCode Available | 1 |
| Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery | May 17, 2021 | Drug DiscoveryGraph Embedding | CodeCode Available | 1 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks | May 13, 2021 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| A Graph Neural Network Approach for Product Relationship Prediction | May 12, 2021 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| Retro Drug Design: From Target Properties to Molecular Structures | May 11, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| MEGADOCK-GUI: a GUI-based complete cross-docking tool for exploring protein-protein interactions | May 8, 2021 | Drug Discovery | —Unverified | 0 |
| Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates | May 7, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| An effective self-supervised framework for learning expressive molecular global representations to drug discovery | May 3, 2021 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Optimizing Area Under the Curve Measures via Matrix Factorization for Predicting Drug-Target Interaction with Multiple Similarities | May 1, 2021 | Drug DiscoveryPrediction | CodeCode Available | 0 |
| Using the structural kinome to systematize kinase drug discovery | Apr 27, 2021 | Drug DesignDrug Discovery | —Unverified | 0 |
| High-dimensional near-optimal experiment design for drug discovery via Bayesian sparse sampling | Apr 23, 2021 | Bayesian InferenceDrug Discovery | —Unverified | 0 |
| Genetic Constrained Graph Variational Autoencoder for COVID-19 Drug Discovery | Apr 23, 2021 | Drug Discovery | —Unverified | 0 |
| Drug Discovery Approaches using Quantum Machine Learning | Apr 1, 2021 | BIG-bench Machine LearningDrug Discovery | —Unverified | 0 |
| Contrastive Learning of Single-Cell Phenotypic Representations for Treatment Classification | Mar 30, 2021 | Action ClassificationClassification | —Unverified | 0 |
| Parallel Model Exploration for Tumor Treatment Simulations | Mar 25, 2021 | Computational EfficiencyDrug Discovery | CodeCode Available | 0 |
| Knowledge-aware Contrastive Molecular Graph Learning | Mar 24, 2021 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference? | Mar 20, 2021 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Computational and Experimental Characterization of NF023, A Candidate Anticancer Compound Inhibiting cIAP2/TRAF2 Assembly | Mar 19, 2021 | ClusteringDrug Discovery | —Unverified | 0 |
| MARS: Markov Molecular Sampling for Multi-objective Drug Discovery | Mar 18, 2021 | Drug DiscoveryGraph Neural Network | CodeCode Available | 0 |
| Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds | Mar 11, 2021 | Drug DiscoveryRepresentation Learning | —Unverified | 0 |
| Molecular modeling with machine-learned universal potential functions | Mar 6, 2021 | Drug Discovery | —Unverified | 0 |
| Learning to Extend Molecular Scaffolds with Structural Motifs | Mar 5, 2021 | Drug Discovery | CodeCode Available | 1 |
| Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers | Mar 4, 2021 | Drug DiscoveryHybrid Machine Learning | CodeCode Available | 0 |
| Meta-Learning with Graph Neural Networks: Methods and Applications | Feb 27, 2021 | Drug DiscoveryMeta-Learning | —Unverified | 0 |
| A mathematical modelling framework for the regulation of intra-cellular OCT4 in human pluripotent stem cells | Feb 25, 2021 | Drug Discovery | —Unverified | 0 |
| Sequence-based deep learning antibody design for in silico antibody affinity maturation | Feb 21, 2021 | Computational EfficiencyDrug Discovery | —Unverified | 0 |
| A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective | Feb 19, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 1 |
| Molecular Contrastive Learning of Representations via Graph Neural Networks | Feb 19, 2021 | BIG-bench Machine LearningContrastive Learning | CodeCode Available | 1 |
| Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development | Feb 18, 2021 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 2 |
| A Simple Unified Framework for High Dimensional Bandit Problems | Feb 18, 2021 | Drug Discoveryparameter estimation | —Unverified | 0 |
| Few-shot Conformal Prediction with Auxiliary Tasks | Feb 17, 2021 | Computational chemistryConformal Prediction | CodeCode Available | 0 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 |
| Spherical Message Passing for 3D Graph Networks | Feb 9, 2021 | Drug DiscoveryRepresentation Learning | —Unverified | 0 |
