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| MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields | Jun 15, 2022 | Computational chemistry | CodeCode Available | 3 |
| Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions | Jun 2, 2022 | Compressive SensingComputational chemistry | —Unverified | 0 |
| Torsional Diffusion for Molecular Conformer Generation | Jun 1, 2022 | BIG-bench Machine LearningComputational chemistry | CodeCode Available | 2 |
| Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need? | May 19, 2022 | Computational chemistry | —Unverified | 0 |
| Learning Invariances with Generalised Input-Convex Neural Networks | Apr 14, 2022 | Computational chemistry | —Unverified | 0 |
| A photonic chip-based machine learning approach for the prediction of molecular properties | Mar 3, 2022 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
| Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast | Feb 18, 2022 | Computational chemistryContrastive Learning | CodeCode Available | 1 |
| Conformal Prediction Sets with Limited False Positives | Feb 15, 2022 | Computational chemistryConformal Prediction | CodeCode Available | 0 |
| Chemformer: a pre-trained transformer for computational chemistry | Jan 31, 2022 | Computational chemistryRetrosynthesis | CodeCode Available | 2 |
| Predicting Molecular Conformation via Dynamic Graph Score Matching | Dec 1, 2021 | Computational chemistry | —Unverified | 0 |
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| Active Learning for Saddle Point Calculation | Aug 10, 2021 | Active LearningComputational chemistry | —Unverified | 0 |
| Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation | Jun 14, 2021 | Computational chemistryMolecular Property Prediction | CodeCode Available | 0 |
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| Learning Gradient Fields for Molecular Conformation Generation | May 9, 2021 | Computational chemistryTranslation | CodeCode Available | 1 |
| Few-shot Conformal Prediction with Auxiliary Tasks | Feb 17, 2021 | Computational chemistryConformal Prediction | CodeCode Available | 0 |
| Non-autoregressive electron flow generation for reaction prediction | Dec 16, 2020 | Computational chemistryDecoder | —Unverified | 0 |
| Multitask machine learning of collective variables for enhanced sampling of rare events | Dec 7, 2020 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
| Deep Spatial Learning with Molecular Vibration | Nov 14, 2020 | BIG-bench Machine LearningComputational chemistry | CodeCode Available | 0 |
| Machine Learning Force Fields | Oct 14, 2020 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 |
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| Efficient Conformal Prediction via Cascaded Inference with Expanded Admission | Jul 6, 2020 | Computational chemistryConformal Prediction | CodeCode Available | 1 |
| TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search | Jun 12, 2020 | Computational chemistryreinforcement-learning | CodeCode Available | 1 |
