| Reprogramming Language Models for Molecular Representation Learning | Dec 7, 2020 | Dictionary LearningDomain Adaptation | —Unverified | 0 |
| Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction | Dec 1, 2020 | Graph AttentionMolecular Property Prediction | —Unverified | 0 |
| Molecular representation learning with language models and domain-relevant auxiliary tasks | Nov 26, 2020 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug design | Nov 20, 2020 | BIG-bench Machine LearningDrug Design | CodeCode Available | 0 |
| TrimNet: learning molecular representation from triplet messages for biomedicine | Nov 4, 2020 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction | Oct 19, 2020 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoder | Sep 29, 2020 | Drug Discoverymolecular representation | CodeCode Available | 0 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 |
| Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction | May 1, 2020 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 0 |
| MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction | Apr 23, 2020 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| Neural networks and kernel ridge regression for excited states dynamics of CH_2NH_2^+: From single-state to multi-state representations and multi-property machine learning models | Dec 18, 2019 | BIG-bench Machine Learningmolecular representation | —Unverified | 0 |
| Generative Models for Automatic Chemical Design | Jul 2, 2019 | molecular representation | —Unverified | 0 |
| Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representation | May 31, 2019 | molecular representationvalid | CodeCode Available | 1 |
| Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling | May 28, 2019 | Drug DesignDrug Discovery | —Unverified | 0 |
| Analyzing Learned Molecular Representations for Property Prediction | Apr 2, 2019 | Molecular Property Predictionmolecular representation | CodeCode Available | 2 |
| Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization | Mar 28, 2019 | molecular representation | —Unverified | 0 |
| Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations | Nov 19, 2018 | Machine Translationmolecular representation | CodeCode Available | 0 |
| Meta-QSAR: a large-scale application of meta-learning to drug design and discovery | Sep 12, 2017 | BIG-bench Machine LearningDrug Design | —Unverified | 0 |
