arXiv:2611.16792 · v1

Systematic Evaluation of Training Data Generation Strategies for Machine Learning-Based Molecular and Materials Property Prediction

首次提交 2026-11-12 21:38

版本更新 2026-11-12 21:38

雷达观测 2026-11-13 14:15

摘要

Machine-learning (ML) models for molecular and materials property prediction are often trained on large datasets curated through arbitrary or generic sampling strategies. Such approaches can lead to the over- or under-representation of regions of chemical and materials space that are most relevant to the prediction task. An important challenge is therefore how to efficiently curate training data to maximize predictive performance while minimising the number of labelled examples required. Here, we systematically compare training data acquisition strategies for molecular and materials property prediction, ranging from random sampling to various active learning approaches. We evaluate their performance across different model classes, representations, datasets, and target properties. Our results show that the effectiveness of data acquisition strategies depend strongly on the interplay between the model, dataset, and prediction task, although uncertainty-based sampling generally outperforms alternative strategies. Based on these findings, we derive guidelines for selecting data acquisition strategies under a given labelling budget.