Multi-step retrosynthesis
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Benchmarks
USPTO-190
Most implemented
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Evolutionary Retrosynthetic Route Planning
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Retrosynthetic Planning with Dual Value Networks
Papers
RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
Multi-step retrosynthesis planning seeks to decompose a target molecule into commercially available building blocks through a sequence of feasible reactions. The vast combinatorial search space makes this task challengin…
Multi-step retrosynthesisTempRe: Template generation for single and direct multi-step retrosynthesis
Retrosynthesis planning remains a central challenge in molecular discovery due to the vast and complex chemical reaction space. While traditional template-based methods offer tractability, they suffer from poor scalabili…
Multi-step 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+1DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis
Traditional computer-aided synthesis planning (CASP) methods rely on iterative single-step predictions, leading to exponential search space growth that limits efficiency and scalability. We introduce a series of transfor…
DiversityMixture-of-ExpertsMulti-step retrosynthesisRetrosynthesisRe-evaluating Retrosynthesis Algorithms with Syntheseus
Automated Synthesis Planning has recently re-emerged as a research area at the intersection of chemistry and machine learning. Despite the appearance of steady progress, we argue that imperfect benchmarks and inconsisten…
BenchmarkingMulti-step retrosynthesisRetrosynthesisEvolutionary Retrosynthetic Route Planning
Molecular retrosynthesis is a significant and complex problem in the field of chemistry, however, traditional manual synthesis methods not only need well-trained experts but also are time-consuming. With the development …
Multi-step retrosynthesisRetrosynthesis