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| Modeling Molecular Structures with Intrinsic Diffusion Models | Feb 23, 2023 | Computational chemistryMolecular Docking | CodeCode Available | 3 | 5 |
| MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields | Jun 15, 2022 | Computational chemistry | CodeCode Available | 3 | 5 |
| Torsional Diffusion for Molecular Conformer Generation | Jun 1, 2022 | BIG-bench Machine LearningComputational chemistry | CodeCode Available | 2 | 5 |
| The dark side of the forces: assessing non-conservative force models for atomistic machine learning | Dec 16, 2024 | Computational chemistryComputational Efficiency | CodeCode Available | 2 | 5 |
| DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr | Jun 1, 2024 | Activity PredictionAutoML | CodeCode Available | 2 | 5 |
| Chemformer: a pre-trained transformer for computational chemistry | Jan 31, 2022 | Computational chemistryRetrosynthesis | CodeCode Available | 2 | 5 |
| ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback | Feb 15, 2024 | Computational chemistryGraph Neural Network | CodeCode Available | 2 | 5 |
| ChemCrow: Augmenting large-language models with chemistry tools | Apr 11, 2023 | Computational chemistryDrug Discovery | CodeCode Available | 2 | 5 |
| End-to-End Differentiable Molecular Mechanics Force Field Construction | Oct 2, 2020 | Computational chemistryDrug Discovery | CodeCode Available | 1 | 5 |
