Retrosynthesis or retrosynthetic analysis (RA) is a strategic organic chemistry approach that scientists use to construct target molecules from easy-to-make or readily available precursors. 2 ...
Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...
A close-up shot of two scientists’ hands in a lab. PsiThera intends to make drugs for immunological and inflammatory conditions. Credit: Shutterstock A new start-up called PsiThera has spun out of ...
Machine learning is transforming many scientific fields, including computational materials science. For about two decades, scientists have been using it to make accurate yet inexpensive calculations ...
When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...
STONY BROOK, NY – September 16, 2025 – The U.S. National Science Foundation (NSF) has awarded a $13.77 million grant to Stony Brook University’s Institute for Advanced Computational Science (IACS), in ...
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