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| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
| Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast | Feb 18, 2022 | Computational chemistryContrastive Learning | CodeCode Available | 1 |
| Learning Gradient Fields for Molecular Conformation Generation | May 9, 2021 | Computational chemistryTranslation | CodeCode Available | 1 |
| End-to-End Differentiable Molecular Mechanics Force Field Construction | Oct 2, 2020 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
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| TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search | Jun 12, 2020 | Computational chemistryreinforcement-learning | CodeCode Available | 1 |
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| Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures | Jul 7, 2025 | 3D GenerationComputational chemistry | —Unverified | 0 |
