Latest Research in Reaction Retrosynthesis Automation

Top Research Topics in Reaction Retrosynthesis Automation

• Machine Learning — 10 papers
• Machine Learning in Materials Science — 4 papers
• Mass Spectrometry Techniques and Applications — 3 papers
• Artificial Intelligence — 2 papers
• Computation and Language — 2 papers
• Microbial Metabolic Engineering and Bioproduction — 1 papers
• Quantitative Methods — 1 papers
• Carbohydrate Chemistry and Synthesis — 1 papers
• Science Education and Pedagogy — 1 papers
• Plant biochemistry and biosynthesis — 1 papers

Highest-Cited Papers

1. Pan-Genome-Scale Metabolic Reconstruction Reveals Conserved Metabolic Functions in Candida albicans
2. oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
3. Hierarchical Maximum Likelihood Estimation for Time-Resolved NMR Data
4. Integrated Retrosynthesis and Large Language Modeling for Chemistry-Informed Circular Chemical Reaction Networks
5. A Multitask Large Reasoning Model for Molecular Science
6. Structural Elucidation of the Lipooligosaccharide from the Deep-Sea Bacterium Rheinheimera pacifica KMM 1406T
7. Bacterial gene transfer in chemotaxis language: a laboratory class that integrates phage transduction, gene mapping, transformation, and gene expression
8. Line-Graph Node Centrality in Retrosynthesis
9. Multimodal deep learning from spectra for small-molecule structure identification: enhancing robustness with mixed-condition training
10. A Deep-Mining and Efficient Architecture Integrating Generative Modeling, Adaptive Optimization, and Multi-Task Prediction for Multi-Objective Solvent Design
11. Dynamic language model representations for multi-objective reaction optimisation
12. Hierarchical and Permutation-Invariant Feature Transformation Learning via Policy-Guided Embedding Search
13. Potential DPP-IV inhibitors for type 2 diabetes mellitus: an integrated computational and experimental pipeline
14. SynOmega: Simplifying Retrosynthesis for Efficient Synthesizability Scoring
15. A novel approach for monitoring the spatial distribution and quantitative analysis of micronutrients in plant tissues using laser ablation ICP-MS imaging
16. Large Language Models Transform Organic Synthesis From Reaction Prediction to Automation
17. Multi-Level-Set-Based Physics-Driven Neural Network to Solve 3-D Inverse Scattering Problems
18. DianShi-RxnDB: A Large-Scale, Fine-Grained Organic Reaction Data Platform Built via a Fully Automated Pipeline for Researchers and AI Agents
19. From Human Labels to Literature: Semi-Supervised Learning of NMR Chemical Shifts at Scale
20. Synthesis of GlcN- and GlcNAc-type inositol glycans of plant sphingolipid GIPCs for LC–MS/MS analysis

Sub-Regions

• Natural product bioactivities and synthesis — 15 papers
• Machine Learning — 10 papers
• Microbial Metabolic Engineering and Bioproduction — 8 papers
• Quantitative Methods — 7 papers
• Artificial Intelligence — 6 papers
• Neurogenesis and neuroplasticity mechanisms — 1 papers