"high-throughput screening"

Making machine learning a useful tool in the accelerated discovery of transition metal complexes
As machine learning (ML) has matured, it has opened a new frontier in theoretical and computational chemistry by offering the promise …
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Making machine learning a useful tool in the accelerated discovery of transition metal complexes
molSimplify: A toolkit for automating discovery in inorganic chemistry
We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and …
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molSimplify: A toolkit for automating discovery in inorganic chemistry