421 citations · 1.2k across the 38 of their papers we have counts for
5 papers · 1 filter
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…
A Modular Open Source Framework for Genomic Variant Calling
Ankita Vaishnobi Bisoi, Shreyas V, Jose Siguenza +1
Variant calling is a fundamental task in genomic research, essential for detecting genetic variations such as single nucleotide polymorphisms (SNPs) and insertions or deletions (in…
Identification and Development of Therapeutics for COVID-19
Halie M. Rando, Nils Wellhausen, Soumita Ghosh +21
After emerging in China in late 2019, the novel Severe acute respiratory syndrome-like coronavirus 2 (SARS-CoV-2) spread worldwide and as of early 2021, continues to significantly…
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery
Amanda J. Minnich, Kevin McLoughlin, Margaret Tse +9
One of the key requirements for incorporating machine learning into the drug discovery process is complete reproducibility and traceability of the model building and evaluation pro…