Our research group aims to discover, develop and understand new transition metal-catalyzed reactions. This repo contains code associated with publications and packages developed in our research.
Our website: https://hartwig.cchem.berkeley.edu/
Hartwig Group
GitHub repository for the Hartwig Group at UC Berkeley
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Predicting Enantioselectivity of Ruthenium-Catalyzed Ketone Hydrogenation with 3D Structure-Based Deep Learning
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Libra-ML is a python package for predicting the regioselectivity of olefin hydroformylation using machine learning.
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This repository contains all of the datasets, code, and scripts to reproduce the models in "A 3D, Structure-Based, Deep Learning Approach for Predicting the Regioselectivity of Transition-Metal Catalysis" by Hadler et al.
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Code associated with the paper "Unleashing the Power of Potassium 2-Ethylhexanoate as a Mild and Soluble Base for Pd-catalyzed C-N Cross-Coupling"
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