| Navigating the Maize: Cyclic and conditional computational graphs for molecular simulation | Jan 22, 2024 | Active LearningComputational chemistry | —Unverified | 0 |
| Diffusion-Driven Generative Framework for Molecular Conformation Prediction | Dec 22, 2023 | Bilevel OptimizationComputational chemistry | —Unverified | 0 |
| Micro-Macro Consistency in Multiscale Modeling: Score-Based Model Assisted Sampling of Fast/Slow Dynamical Systems | Dec 10, 2023 | Computational chemistry | —Unverified | 0 |
| NMR Spectroscopy Can Help Accelerate Antiviral Drug Discovery Programs | Nov 29, 2023 | Computational chemistryDrug Discovery | —Unverified | 0 |
| Decoding the Molecular Universe -- Workshop Report | Nov 19, 2023 | Cloud ComputingComputational chemistry | —Unverified | 0 |
| A Proposed Artificial Neural Network based Approach for Molecules Bitter Prediction | Nov 15, 2023 | Computational chemistryDrug Discovery | —Unverified | 0 |
| The Impact of Large Language Models on Scientific Discovery: a Preliminary Study using GPT-4 | Nov 13, 2023 | Computational chemistryDrug Discovery | —Unverified | 0 |
| Machine learning for accuracy in density functional approximations | Nov 1, 2023 | Computational chemistry | —Unverified | 0 |
| MLatom 3: Platform for machine learning-enhanced computational chemistry simulations and workflows | Oct 31, 2023 | Cloud ComputingComputational chemistry | CodeCode Available | 1 |
| Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design | Oct 22, 2023 | Computational chemistryInstruction Following | CodeCode Available | 1 |
