| 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 |
| Persistent Dirac for molecular representation | Feb 5, 2023 | Drug Designmolecular representation | —Unverified | 0 |
| PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry | Oct 8, 2023 | 3D geometryComputational chemistry | —Unverified | 0 |
| Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction | Jul 6, 2022 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| Pure Component Property Estimation Framework Using Explainable Machine Learning Methods | May 14, 2025 | molecular representationProperty Prediction | —Unverified | 0 |
| Reprogramming Language Models for Molecular Representation Learning | Dec 7, 2020 | Dictionary LearningDomain Adaptation | —Unverified | 0 |
| SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision | Dec 7, 2024 | Language ModelingLanguage Modelling | —Unverified | 0 |
| Representation of Molecules via Algebraic Data Types : Advancing Beyond SMILES & SELFIES | Jan 23, 2025 | molecular representationProbabilistic Programming | —Unverified | 0 |
| Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models | Sep 19, 2024 | DiversityMolecular Property Prediction | —Unverified | 0 |
| Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization | Mar 28, 2019 | molecular representation | —Unverified | 0 |
