| RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets | Jun 26, 2024 | RetrosynthesisSingle-step retrosynthesis | CodeCode Available | 2 |
| Chemformer: a pre-trained transformer for computational chemistry | Jan 31, 2022 | Computational chemistryRetrosynthesis | CodeCode Available | 2 |
| UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment | Mar 25, 2024 | Graph-to-Sequencemolecular representation | CodeCode Available | 1 |
| Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis | Sep 27, 2023 | BenchmarkingGraph Generation | CodeCode Available | 1 |
| RetroBridge: Modeling Retrosynthesis with Markov Bridges | Aug 30, 2023 | Heuristic SearchMulti-step retrosynthesis | CodeCode Available | 1 |
| O-GNN: Incorporating Ring Priors into Molecular Modeling | May 1, 2023 | Drug DesignGraph Regression | CodeCode Available | 1 |
| FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning | Sep 30, 2022 | Drug DiscoveryIn-Context Learning | CodeCode Available | 1 |
| Modeling Diverse Chemical Reactions for Single-step Retrosynthesis via Discrete Latent Variables | Aug 10, 2022 | DecoderDrug Discovery | CodeCode Available | 1 |
| Root-aligned SMILES: A Tight Representation for Chemical Reaction Prediction | Mar 22, 2022 | Chemical Reaction PredictionPrediction | CodeCode Available | 1 |
| Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks | Jan 15, 2022 | RetrosynthesisSingle-step retrosynthesis | CodeCode Available | 1 |
| Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction | Oct 19, 2021 | Data AugmentationGraph-to-Sequence | CodeCode Available | 1 |
| RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions | Sep 15, 2021 | DiversityRetrosynthesis | CodeCode Available | 1 |
| Deep Retrosynthetic Reaction Prediction using Local Reactivity and Global Attention | Aug 5, 2021 | RetrosynthesisSingle-step retrosynthesis | CodeCode Available | 1 |
| Dual-view Molecule Pre-training | Jun 17, 2021 | Molecular Property PredictionProperty Prediction | CodeCode Available | 1 |
| Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction | Apr 7, 2021 | RetrosynthesisSingle-step retrosynthesis | CodeCode Available | 1 |
| Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits | Jun 27, 2020 | DecoderGraph Attention | CodeCode Available | 1 |
| State-of-the-Art Augmented NLP Transformer models for direct and single-step retrosynthesis | Mar 5, 2020 | Data AugmentationMemorization | CodeCode Available | 1 |
| Retrosynthesis Prediction with Conditional Graph Logic Network | Jan 6, 2020 | PredictionRetrosynthesis | CodeCode Available | 1 |
| RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis | Jun 4, 2025 | RetrosynthesisSingle-step retrosynthesis | —Unverified | 0 |
| Accelerating the inference of string generation-based chemical reaction models for industrial applications | Jul 12, 2024 | PredictionRetrosynthesis | —Unverified | 0 |
| Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planning | Aug 10, 2023 | RetrosynthesisSingle-step retrosynthesis | —Unverified | 0 |
| G-MATT: Single-step Retrosynthesis Prediction using Molecular Grammar Tree Transformer | May 4, 2023 | RetrosynthesisSingle-step retrosynthesis | —Unverified | 0 |
| Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction | Dec 12, 2022 | BenchmarkingMulti-step retrosynthesis | —Unverified | 0 |
| MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction | Sep 27, 2022 | Drug DiscoveryGraph Generation | —Unverified | 0 |
| G2GT: Retrosynthesis Prediction with Graph to Graph Attention Neural Network and Self-Training | Apr 19, 2022 | Data AugmentationDecoder | CodeCode Available | 0 |
