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arXiv · 2505.22208

LaMM: Semi-Supervised Pre-Training of Large-Scale Materials Models

Yosuke Oyama·Yusuke Majima·Eiji Ohta·Yasufumi Sakai
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Abstract

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an NNP model is first pre-trained on a large-scale dataset and then fine-tuned on a smaller target dataset. However, this approach is computationally expensive, mainly due to the cost of DFT-based dataset labeling and load imbalances during large-scale pre-training. To address this, we propose LaMM, a semi-supervised pre-training method incorporating improved denoising self-supervised learning and a load-balancing algorithm for efficient multi-node training. We demonstrate that our approach effectively leverages a large-scale dataset of $\sim$300 million semi-labeled samples to train a single NNP model, resulting in improved fine-tuning performance in terms of both speed and accuracy.

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Yosuke Oyama, Yusuke Majima, Eiji Ohta, Yasufumi Sakai. 2025-05-28. LaMM: Semi-Supervised Pre-Training of Large-Scale Materials Models. https://arxiv.org/abs/2505.22208

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