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cs.LG2025
The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine Learning
Toby Boyne, Juan S. Campos, Becky D. Langdon +11
Machine learning has promised to change the landscape of laboratory chemistry, with impressive results in molecular property prediction and reaction retro-synthesis. However, chemi…
cs.LG2024★ 1 cited
System-Aware Neural ODE Processes for Few-Shot Bayesian Optimization
Jixiang Qing, Becky D Langdon, Robert M Lee +4
We consider the problem of optimizing initial conditions and termination time in dynamical systems governed by unknown ordinary differential equations (ODEs), where evaluating diff…