| Riemannian Denoising Score Matching for Molecular Structure Optimization with Accurate Energy | Nov 29, 2024 | Computational chemistryDenoising | —Unverified | 0 | 0 |
| ChemGraph: An Agentic Framework for Computational Chemistry Workflows | Jun 3, 2025 | Computational chemistryGraph Neural Network | —Unverified | 0 | 0 |
| A large language model-type architecture for high-dimensional molecular potential energy surfaces | Dec 5, 2024 | Computational chemistryLanguage Modeling | —Unverified | 0 | 0 |
| Aitomia: Your Intelligent Assistant for AI-Driven Atomistic and Quantum Chemical Simulations | May 13, 2025 | Computational chemistryRAG | —Unverified | 0 | 0 |
| Decoding the Molecular Universe -- Workshop Report | Nov 19, 2023 | Cloud ComputingComputational chemistry | —Unverified | 0 | 0 |
| Deep Learning for Computational Chemistry | Jan 17, 2017 | BIG-bench Machine LearningComputational chemistry | —Unverified | 0 | 0 |
| Compressive Fourier collocation methods for high-dimensional diffusion equations with periodic boundary conditions | Jun 2, 2022 | Compressive SensingComputational chemistry | —Unverified | 0 | 0 |
| DeepPCM: Predicting Protein-Ligand Binding using Unsupervised Learned Representations | Sep 25, 2019 | Computational chemistryDrug Discovery | —Unverified | 0 | 0 |
| StringNET: Neural Network based Variational Method for Transition Pathways | Aug 12, 2024 | ARCComputational chemistry | —Unverified | 0 | 0 |
| Diffusion-Driven Generative Framework for Molecular Conformation Prediction | Dec 22, 2023 | Bilevel OptimizationComputational chemistry | —Unverified | 0 | 0 |