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cs.LG2026
Scientific Discovery under Validation Congestion via Multi-Fidelity Pairwise Rankings
Kevin Tirta Wijaya, Alston Lo, Michael Sun +2
Modern computational methods can now propose candidate molecules, materials, and other scientific designs at an unprecedented scale, creating a validation congestion where candidat…
cs.LG2025
Post Hoc Regression Refinement via Pairwise Rankings
Kevin Tirta Wijaya, Michael Sun, Minghao Guo +3
Accurate prediction of continuous properties is essential to many scientific and engineering tasks. Although deep-learning regressors excel with abundant labels, their accuracy det…
cs.LG2024
Two-Stage Pretraining for Molecular Property Prediction in the Wild
Kevin Tirta Wijaya, Minghao Guo, Michael Sun +3
Molecular deep learning models have achieved remarkable success in property prediction, but they often require large amounts of labeled data. The challenge is that, in real-world a…