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Classification is a core topic in functional data analysis. A large number of functional classifiers have been proposed in the literature, most of which are based on functional principal component analysis or functional regression. In…

Predicting material properties base on micro structure of materials has long been a challenging problem. Recently many deep learning methods have been developed for material property prediction. In this study, we propose a crystal…

Feature learning (FL), where neural networks adapt their internal representations during training, remains poorly understood. Using methods from statistical physics, we derive a tractable, self-consistent mean-field (MF) theory for the…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…

Machine learning potentials offer a revolutionary, unifying framework for molecular simulations across scales, from quantum chemistry to coarse-grained models. Here, I explore their potential to dramatically improve accuracy and scalability…

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable…

Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

Controllable Pareto front learning (CPFL) approximates the Pareto solution set and then locates a Pareto optimal solution with respect to a given reference vector. However, decision-maker objectives were limited to a constraint region in…

Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…

Modern nuclear data evaluation increasingly requires not only accurate scattering calculations, but also efficient methods for uncertainty quantification and parameter optimization, tasks that benefit from differentiable solvers amenable to…

Neural networks have been known for a long time as a tool for different types of classification, but only just in the last decade they have showed their entire power. Along with appearing of hardware that is capable to support demanding…

The ever-increasing demand for processing data with larger machine learning models requires more efficient hardware solutions due to limitations such as power dissipation and scalability. Optics is a promising contender for providing lower…

Recently, deep learning based image deblurring has been well developed. However, exploiting the detailed image features in a deep learning framework always requires a mass of parameters, which inevitably makes the network suffer from high…

Recent work has shown the potential of graph neural networks to efficiently predict material properties, enabling high-throughput screening of materials. Training these models, however, often requires large quantities of labelled data,…

Machine learning potentials have emerged as a powerful tool to extend the time and length scales of first principles-quality simulations. Still, most machine learning potentials cannot distinguish different electronic spin orientations and…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…

Machine learning potential enables molecular dynamics simulations of systems beyond the capability of classical force fields. The traditional approach to develop structural sets for training machine learning potential typically generate a…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…