Search Results - "Ibarraran, Sebastian"

Feed-Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction by Cuomo, Abbigayle E., Ibarraran, Sebastian, Sreekumar, Sanil, Li, Haote, Eun, Jungmin, Menzel, Jan Paul, Zhang, Pengpeng, Buono, Frederic, Song, Jinhua J., Crabtree, Robert H., Batista, Victor S., Newhouse, Timothy R.

“…Density functional theory (DFT) is a powerful tool to model transition state (TS) energies to predict selectivity in chemical synthesis. However, a successful…”
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Energy Rank Alignment: Using Preference Optimization to Search Chemical Space at Scale by Chennakesavalu, Shriram, Hu, Frank, Ibarraran, Sebastian, Rotskoff, Grant M

“…Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of…”
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