Retrosynthesis
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Benchmarks
Mol-Instruction
Most implemented
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNets
Retro-fallback: retrosynthetic planning in an uncertain world
Learning Graph Models for Retrosynthesis Prediction
DiffER: Categorical Diffusion for Chemical Retrosynthesis
Papers
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
Retrosynthesis, the identification of precursor molecules for a target compound, is pivotal for synthesizing complex molecules, but faces challenges in discovering novel pathways beyond predefined templates. Recent large…
HallucinationLarge Language ModelRetrosynthesisRETRO SYNFLOW: Discrete Flow Matching for Accurate and Diverse Single-Step Retrosynthesis
A fundamental problem in organic chemistry is identifying and predicting the series of reactions that synthesize a desired target product molecule. Due to the combinatorial nature of the chemical search space, single-ste…
RetrosynthesisSingle-step retrosynthesisDiffER: Categorical Diffusion for Chemical Retrosynthesis
Methods for automatic chemical retrosynthesis have found recent success through the application of models traditionally built for natural language processing, primarily through transformer neural networks. These models h…
RetrosynthesisLLM-Augmented Chemical Synthesis and Design Decision Programs
Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (…
Decision MakingMulti-step retrosynthesisNavigateRetrosynthesis+1Leveraging Large Language Models for enzymatic reaction prediction and characterization
Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demo…
Drug DiscoveryIn-Context Learningparameter-efficient fine-tuningRetrosynthesisEnhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning
Chemical reaction and retrosynthesis prediction are fundamental tasks in drug discovery. Recently, large language models (LLMs) have shown potential in many domains. However, directly applying LLMs to these tasks faces t…
Drug DesignDrug DiscoveryLanguage ModelingLanguage Modelling+3