| PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry | Oct 8, 2023 | 3D geometryComputational chemistry | —Unverified | 0 | 0 |
| Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction | Jul 6, 2022 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 | 0 |
| Pure Component Property Estimation Framework Using Explainable Machine Learning Methods | May 14, 2025 | molecular representationProperty Prediction | —Unverified | 0 | 0 |
| Reprogramming Language Models for Molecular Representation Learning | Dec 7, 2020 | Dictionary LearningDomain Adaptation | —Unverified | 0 | 0 |
| SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision | Dec 7, 2024 | Language ModelingLanguage Modelling | —Unverified | 0 | 0 |
| Representation of Molecules via Algebraic Data Types : Advancing Beyond SMILES & SELFIES | Jan 23, 2025 | molecular representationProbabilistic Programming | —Unverified | 0 | 0 |
| Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models | Sep 19, 2024 | DiversityMolecular Property Prediction | —Unverified | 0 | 0 |
| Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization | Mar 28, 2019 | molecular representation | —Unverified | 0 | 0 |
| Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning | Feb 19, 2024 | Contrastive Learningmolecular representation | —Unverified | 0 | 0 |
| GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs | Aug 2, 2024 | Computational EfficiencyDrug Design | —Unverified | 0 | 0 |
