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cs.LG2023
DF2: Distribution-Free Decision-Focused Learning
Lingkai Kong, Wenhao Mu, Jiaming Cui +4
Decision-focused learning (DFL), which differentiates through the KKT conditions, has recently emerged as a powerful approach for predict-then-optimize problems. However, under pro…
physics.chem-ph2023★ 3 cited
MUBen: Benchmarking the Uncertainty of Molecular Representation Models
Yinghao Li, Lingkai Kong, Yuanqi Du +4
Large molecular representation models pre-trained on massive unlabeled data have shown great success in predicting molecular properties. However, these models may tend to overfit t…