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cs.LG2026
BASIL: Bayesian Application for Scientific Iteration and Learning
Kelvin P. Idanwekhai, Valeriia Kaneva, Stefano Menegatti +1
We introduce BASIL, a user-friendly desktop application for process optimization. BASIL employs a Bayesian approach, incorporating special acquisition functions that can be used to…
cs.LG2024
Reliable OOD Virtual Screening with Extrapolatory Pseudo-Label Matching
Yunni Qu, Bhargav Vaduri, Karthikeya Jatoth +6
Machine learning (ML) models are increasingly deployed for virtual screening in drug discovery, where the goal is to identify novel, chemically diverse scaffolds while minimizing e…