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Neural scaling of deep chemical models
(Springer Science and Business Media LLC, 2023)Massive scale, in terms of both data availability and computation, enables important breakthroughs in key application areas of deep learning such as natural language processing and computer vision. There is emerging evidence ... -
Reaction profiles for quantum chemistry-computed [3 + 2] cycloaddition reactions
(Springer Science and Business Media LLC, 2023)Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactions for this ... -
Computer-aided multi-objective optimization in small molecule discovery
(Elsevier BV, 2023-02)Molecular discovery is a multi-objective optimization problem that requires identifying a molecule or set of molecules that balance multiple, often competing, properties. Multi-objective molecular design is commonly addressed ...
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