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GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters
Bernardo de Souza (2025)Highlighted by Jan JensenIf you want to predict accurate reaction energies and barrier heights of typical organic molecules then you are spending a significant portion of CPU...
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Designing Target-specific Data Sets for Regioselectivity Predictions on...
Jules Schleinitz, Alba Carretero-Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo, and Sarah Reisman (2025)Highlighted by Jan JensenHave you ever looked at a poorly...
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Known Unknowns: Out-of-Distribution Property Prediction in Materials and...
Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gómez-Bombarelli (2025)Highlighted by Jan JensenPat Walters recently wrote a blog post called Why Don’t Machine Learning Models...
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Repurposing quantum chemical descriptor datasets for on-the-fly generation of...
Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver (2024)Highlighted by Jan JensenIf you have very little data, the single most useful thing you can do is find good descriptors. Sigman, Doyle,...
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g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method...
Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme (2025)Highlighted by Jan JensenThis highlight is coming to you live from Oslo where Grimme presented the release of (a preliminary...
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