| Innovative Drug-like Molecule Generation from Flow-based Generative Model | Nov 12, 2022 | Computational chemistryGraph Neural Network | —Unverified | 0 |
| Improving Molecular Pretraining with Complementary Featurizations | Sep 29, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 0 |
| GEM-2: Next Generation Molecular Property Prediction Network by Modeling Full-range Many-body Interactions | Aug 11, 2022 | Computational chemistryDrug Discovery | —Unverified | 0 |
| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
| Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models | Jul 11, 2022 | Computational chemistryDeep Learning | —Unverified | 0 |
| Spherical Channels for Modeling Atomic Interactions | Jun 29, 2022 | 10-shot image generationComputational chemistry | CodeCode Available | 4 |
| 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 |
