MIT Open Access Articles: Recent submissions
Now showing items 106-108 of 55794
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Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity Relationships
(American Chemical Society, 2025-06-03)Chemical space exploration motivates the development of data-driven models that bypass explicit computation or experiment. Cost-efficient strategies include the concept of additivity via the many-body expansion that treats ... -
Roadmap on Machine learning in electronic structure
(IOP Publishing, 2022-08-19)In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and ... -
Reaction: The challenge of open-shell transition metal catalysis in “systems chemistry”
(Elsevier BV, 2024-08-08)Data-driven methods have transformed the scale at which chemical transformations are being explored. This includes novel machine learning models for retrosynthesis, reaction prediction, and small-molecule generation, to ...
