| Spherical Channels for Modeling Atomic Interactions | Jun 29, 2022 | 10-shot image generationComputational chemistry | CodeCode Available | 4 | 5 |
| Modeling Molecular Structures with Intrinsic Diffusion Models | Feb 23, 2023 | Computational chemistryMolecular Docking | CodeCode Available | 3 | 5 |
| MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields | Jun 15, 2022 | Computational chemistry | CodeCode Available | 3 | 5 |
| The dark side of the forces: assessing non-conservative force models for atomistic machine learning | Dec 16, 2024 | Computational chemistryComputational Efficiency | CodeCode Available | 2 | 5 |
| DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr | Jun 1, 2024 | Activity PredictionAutoML | CodeCode Available | 2 | 5 |
| Chemformer: a pre-trained transformer for computational chemistry | Jan 31, 2022 | Computational chemistryRetrosynthesis | CodeCode Available | 2 | 5 |
| ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback | Feb 15, 2024 | Computational chemistryGraph Neural Network | CodeCode Available | 2 | 5 |
| ChemCrow: Augmenting large-language models with chemistry tools | Apr 11, 2023 | Computational chemistryDrug Discovery | CodeCode Available | 2 | 5 |
| Torsional Diffusion for Molecular Conformer Generation | Jun 1, 2022 | BIG-bench Machine LearningComputational chemistry | CodeCode Available | 2 | 5 |
| TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search | Jun 12, 2020 | Computational chemistryreinforcement-learning | CodeCode Available | 1 | 5 |
| Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast | Feb 18, 2022 | Computational chemistryContrastive Learning | CodeCode Available | 1 | 5 |
| Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians | Jan 15, 2025 | Computational chemistryKnowledge Distillation | CodeCode Available | 1 | 5 |
| Learning Gradient Fields for Molecular Conformation Generation | May 9, 2021 | Computational chemistryTranslation | CodeCode Available | 1 | 5 |
| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 | 5 |
| Can Graph Neural Networks Count Substructures? | Feb 10, 2020 | Computational chemistryIsomorphism Testing | CodeCode Available | 1 | 5 |
| Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design | Oct 22, 2023 | Computational chemistryInstruction Following | CodeCode Available | 1 | 5 |
| Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity | Feb 3, 2025 | Computational chemistryPrediction | CodeCode Available | 1 | 5 |
| Embrace rejection: Kernel matrix approximation by accelerated randomly pivoted Cholesky | Oct 4, 2024 | Computational chemistry | CodeCode Available | 1 | 5 |
| Model free variable importance for high dimensional data | Nov 15, 2022 | Computational chemistrymodel | CodeCode Available | 1 | 5 |
| Molecular relaxation by reverse diffusion with time step prediction | Apr 16, 2024 | Computational chemistryDenoising | CodeCode Available | 1 | 5 |
| Efficient Conformal Prediction via Cascaded Inference with Expanded Admission | Jul 6, 2020 | Computational chemistryConformal Prediction | CodeCode Available | 1 | 5 |
| End-to-End Differentiable Molecular Mechanics Force Field Construction | Oct 2, 2020 | Computational chemistryDrug Discovery | CodeCode Available | 1 | 5 |
| MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows | Oct 31, 2023 | Cloud ComputingComputational chemistry | CodeCode Available | 1 | 5 |
| Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials | Jun 15, 2023 | BenchmarkingComputational chemistry | CodeCode Available | 1 | 5 |
| Integrating convolutional layers and biformer network with forward-forward and backpropagation training | Feb 28, 2025 | Computational chemistryDrug Discovery | CodeCode Available | 0 | 5 |
