Computer Science - Machine Learning

A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more …
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A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting …
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Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores