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| Beyond MD17: the reactive xxMD dataset | Aug 22, 2023 | BenchmarkingComputational chemistry | CodeCode Available | 0 | 5 |
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| Chemception: A Deep Neural Network with Minimal Chemistry Knowledge Matches the Performance of Expert-developed QSAR/QSPR Models | Jun 20, 2017 | Computational chemistryDeep Learning | CodeCode Available | 0 | 5 |
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| SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning | May 26, 2024 | Computational chemistrymolecular representation | CodeCode Available | 0 | 5 |
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| Deep Spatial Learning with Molecular Vibration | Nov 14, 2020 | BIG-bench Machine LearningComputational chemistry | CodeCode Available | 0 | 5 |
| Physics-Informed Weakly Supervised Learning for Interatomic Potentials | Jul 23, 2024 | Computational chemistryWeakly-supervised Learning | CodeCode Available | 0 | 5 |
| Generalizing Neural Wave Functions | Feb 8, 2023 | Computational chemistry | CodeCode Available | 0 | 5 |
| First-principles molecular structure search with a genetic algorithm | Oct 13, 2015 | Computational chemistry | CodeCode Available | 0 | 5 |
| Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need? | May 19, 2022 | Computational chemistry | CodeCode Available | 0 | 5 |
| Integrating convolutional layers and biformer network with forward-forward and backpropagation training | Feb 28, 2025 | Computational chemistryDrug Discovery | CodeCode Available | 0 | 5 |
| Deep Learning for Computational Chemistry | Jan 17, 2017 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 | 0 |
| A Transformer Model for Predicting Chemical Reaction Products from Generic Templates | Mar 4, 2025 | Computational chemistryEfficient Exploration | —Unverified | 0 | 0 |
