| Mitigating Exposure Bias in Score-Based Generation of Molecular Conformations | Sep 21, 2024 | Computational chemistry | CodeCode Available | 0 |
| Integrating convolutional layers and biformer network with forward-forward and backpropagation training | Feb 28, 2025 | Computational chemistryDrug Discovery | CodeCode Available | 0 |
| An Exploration of Conditioning Methods in Graph Neural Networks | May 3, 2023 | AttributeComputational chemistry | CodeCode Available | 0 |
| Instruction-Based Molecular Graph Generation with Unified Text-Graph Diffusion Model | Aug 19, 2024 | Computational chemistryDenoising | CodeCode Available | 0 |
| Molecule Property Prediction and Classification with Graph Hypernetworks | Feb 1, 2020 | ClassificationComputational chemistry | CodeCode Available | 0 |
| MolOpt: Autonomous Molecular Geometry Optimization using Multi-Agent Reinforcement Learning | Aug 24, 2023 | 3D geometryComputational chemistry | CodeCode Available | 0 |
| Improving Molecular Pretraining with Complementary Featurizations | Sep 29, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 0 |
| T-Rex: Text-assisted Retrosynthesis Prediction | Jan 26, 2024 | Computational chemistryPrediction | CodeCode Available | 0 |
| Generalizing Neural Wave Functions | Feb 8, 2023 | Computational chemistry | CodeCode Available | 0 |
| Uncertainty Estimation for Molecules: Desiderata and Methods | Jun 20, 2023 | Computational chemistry | CodeCode Available | 0 |
