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Retrosynthesis

Retrosynthetic analysis is a pivotal synthetic methodology in organic chemistry that employs a reverse-engineering approach, initiating from the target compound and retroactively tracing potential synthesis routes and precursor molecules. This technique proves instrumental in sculpting efficient synthetic strategies for intricate molecules, thus catalyzing the evolution and progression of novel pharmaceuticals and materials.

Papers

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Showing 1–25 of 110 papers

TitleStatusHype
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning—0
RETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis—0
DiffER: Categorical Diffusion for Chemical RetrosynthesisCode0
LLM-Augmented Chemical Synthesis and Design Decision Programs—0
Leveraging Large Language Models for enzymatic reaction prediction and characterizationCode0
Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning—0
Chemical knowledge-informed framework for privacy-aware retrosynthesis learning—0
NatureLM: Deciphering the Language of Nature for Scientific Discovery—0
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning—0
Enhancing Retrosynthesis with Conformer: A Template-Free Method—0
Leveraging Large Language Models as Knowledge-Driven Agents for Reliable Retrosynthesis PlanningCode1
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion GenerationCode1
ASKCOS: an open source software suite for synthesis planning—0
Chimera: Accurate retrosynthesis prediction by ensembling models with diverse inductive biases—0
Suitability of Large Language Models for Extraction of High-Quality Chemical Reaction Dataset from Patent Literature—0
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert KnowledgeCode1
BatGPT-Chem: A Foundation Large Model For Retrosynthesis Prediction—0
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis ModelsCode0
Accelerating the inference of string generation-based chemical reaction models for industrial applications—0
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional SearchCode1
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNetsCode2
MolX: Enhancing Large Language Models for Molecular Learning with A Multi-Modal Extension—0
Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based ModelsCode0
Equivariant Denoisers Cannot Copy Graphs: Align Your Graph Diffusion ModelsCode0
Retro-prob: Retrosynthetic Planning Based on a Probabilistic Model—0
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