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cs.CE2024
Limeade: Let integer molecular encoding aid
Shiqiang Zhang, Christian W. Feldmann, Frederik Sandfort +3
Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a g…
cs.LG2024★ 1 cited
Transformers for molecular property prediction: Lessons learned from the past five years
Afnan Sultan, Jochen Sieg, Miriam Mathea +1
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been devel…