most citedReflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

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physics.chem-ph2024

Integer linear programming for unsupervised training set selection in molecular machine learning

Matthieu Haeberle, Puck van Gerwen, Ruben Laplaza +4

Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-i…