3 papers
HiRes: Inspectable Precedent Memory for Reaction Condition Recommendation
Shreyas Vinaya Sathyanarayana, Raja Sekhar Pappala, Deepak Warrier
Reaction condition recommendation sits immediately after retrosynthetic disconnection selection, and in practice, chemists require both accurate predictions and the precedents that…
Protect: Steerable Retrosynthesis through Neuro-Symbolic State Encoding
Shreyas Vinaya Sathyanarayana, Shah Rahil Kirankumar, Sharanabasava D. Hiremath +1
Large Language Models (LLMs) have shown remarkable potential in scientific domains like retrosynthesis; yet, they often lack the fine-grained control necessary to navigate complex…
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
Shreyas Vinaya Sathyanarayana, Sharanabasava D. Hiremath, Rahil Shah +6
The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that e…