Tag: fps

Gradient-Guided Furthest Point Sampling for Robust Training Set Selection arXiv:2510.08906v1 Announce Type: new Abstract: Smart training set selections procedures enable the reduction of data needs and improves predictive robustness in machine learning problems relevant to chemistry. We introduce Gradient Guided Furthest Point Sampling (GGFPS), a simple extension of Furthest Point Sampling (FPS) that leverages molecular…