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ML models have errors when used for predictions. The errors are unknown but can be quantified by model uncertainty. When multiple ML models are trained using the same training points, their model uncertainties may be statistically…

Machine learning potentials (MLPs) for atomistic simulations have an enormous prospective impact on materials modeling, offering orders of magnitude speedup over density functional theory (DFT) calculations without appreciably sacrificing…

Studies on artificial neural networks rarely address both vanishing gradients and overfitting issues. In this study, we follow the pupil learning procedure, which has the features of interpreting, picking, understanding, cramming, and…

In this paper, we propose a model-based machine-learning approach for dual-polarization systems by parameterizing the split-step Fourier method for the Manakov-PMD equation. The resulting method combines hardware-friendly time-domain…

The capacity to generalize beyond the range of training data is a pivotal challenge, often synonymous with a model's utility and robustness. This study investigates the comparative abilities of traditional machine learning (ML) models and…

Pretraining large language models (LLMs) with next-token prediction has led to remarkable advances, yet the context-dependent nature of token embeddings in such models results in high intra-class variance and inter-class similarity, thus…

Machine learning can provide deep insights into data, allowing machines to make high-quality predictions and having been widely used in real-world applications, such as text mining, visual classification, and recommender systems. However,…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

Adaptive mesh refinement (AMR) is a classical technique about local refinement in space where needed, thus effectively reducing computational costs for HPC-based physics simulations. Although AMR has been used for many years, little…

Large Language Models (LLMs) have greatly pushed forward advancements in natural language processing, yet their high memory and computational demands hinder practical deployment. Binarization, as an effective compression technique, can…

Understanding the theoretical capabilities and limitations of quantum machine learning (QML) models to solve machine learning tasks is crucial to advancing both quantum software and hardware developments. Similarly to the classical setting,…

Machine-Learning Interatomic Potentials (MLIPs) have surged in popularity due to their promise of expanding the spatiotemporal scales possible for simulating molecules with high fidelity. The accuracy of any MLIP is dependent on the data…

Recent advances in machine learning (ML) methods have led to substantial improvement in materials property prediction against community benchmarks, but an excellent benchmark score may not imply good generalization of performance. Here we…

Marginalising over families of Gaussian Process kernels produces flexible model classes with well-calibrated uncertainty estimates. Existing approaches require likelihood evaluations of many kernels, rendering them prohibitively expensive…

Restricted Boltzmann Machines (RBM) have attracted a lot of attention of late, as one the principle building blocks of deep networks. Training RBMs remains problematic however, because of the intractibility of their partition function. The…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…

Quantization has emerged as a promising technique for improving the memory and computational efficiency of large language models (LLMs). Though the trade-off between performance and efficiency is well-known, there is still much to be…