| Chemical-Reaction-Aware Molecule Representation Learning | Sep 21, 2021 | Chemical Reaction PredictionProperty Prediction | CodeCode Available | 1 |
| Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction | Mar 22, 2022 | Chemical Reaction PredictionPrediction | CodeCode Available | 1 |
| ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction | Oct 20, 2023 | Chemical Reaction PredictionPrediction | CodeCode Available | 1 |
| A generalized-template-based graph neural network for accurate organic reactivity prediction | Sep 15, 2022 | Chemical Reaction PredictionGraph Neural Network | CodeCode Available | 1 |
| Specialising and Analysing Instruction-Tuned and Byte-Level Language Models for Organic Reaction Prediction | May 17, 2024 | Chemical Reaction PredictionDecoder | —Unverified | 0 |
| Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations | May 27, 2025 | Chemical Reaction PredictionDrug Design | —Unverified | 0 |
| Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design | May 6, 2021 | BIG-bench Machine LearningChemical Reaction Prediction | —Unverified | 0 |
| Graph Transformation Policy Network for Chemical Reaction Prediction | Dec 22, 2018 | Chemical Reaction PredictionPrediction | —Unverified | 0 |
| Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization | Feb 5, 2025 | Chemical Reaction PredictionMolecular Property Prediction | —Unverified | 0 |
| Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity | Mar 24, 2021 | BIG-bench Machine LearningChemical Reaction Prediction | —Unverified | 0 |
| Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion Models | May 27, 2024 | Chemical Reaction PredictionGraph Generation | CodeCode Available | 0 |
| Graph Neural Networks-based Hybrid Framework For Predicting Particle Crushing Strength | Jul 26, 2023 | Chemical Reaction Prediction | CodeCode Available | 0 |
| Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction | Nov 6, 2018 | Chemical Reaction PredictionMachine Translation | CodeCode Available | 0 |
| A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions | Apr 15, 2024 | Chemical Reaction PredictionDrug Discovery | CodeCode Available | 0 |
