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Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

Biomolecules · Quantitative Biology 2022-05-09 Christopher Kolloff , Simon Olsson

A machine learning (ML) method aided by domain knowledge was proposed to predict saturated magnetization (Bs) and critical diameter (Dmax) of soft magnetic metallic glass (MGs). Two datasets were established based on published experimental…

Materials Science · Physics 2022-03-22 Xin Li , Guang-cun Shan , Hong-bin Zhao , Chan-Hung Shek

Novel radio map estimation in optical wireless communications is proposed based on ML prediction rather than simulation techniques. ML training is performed on simulation and experimentally generated synthetic data and in both cases,…

Signal Processing · Electrical Eng. & Systems 2026-01-05 Helena Serpi , Christina , Politi

In this work, we focus on an analogical reasoning task that contains rich compositional structures, Raven's Progressive Matrices (RPM). To discover compositional structures of the data, we propose the Scattering Compositional Learner (SCL),…

Machine Learning · Computer Science 2020-07-09 Yuhuai Wu , Honghua Dong , Roger Grosse , Jimmy Ba

The use of machine learning interatomic potentials (MLIPs) in simulations of materials is a state-of-the-art approach, which allows achieving nearly \textit{ab initio} accuracy with orders of magnitude less computational cost.…

Materials Science · Physics 2021-10-28 R. E. Ryltsev , N. M. Chtchelkatchev

Machine Learning (ML) has found several applications in spectroscopy, including being used to recognise minerals and estimate elemental composition. In this work, we present novel methods for automatic mineral identification based on…

Machine Learning · Computer Science 2021-01-27 Pavel Jahoda , Igor Drozdovskiy , Francesco Sauro , Leonardo Turchi , Samuel Payler , Loredana Bessone

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

This paper investigates the feasibility of machine learning (ML)-based pilotless spatial multiplexing in multiple-input and multiple-output (MIMO) communication systems. Especially, it is shown that by training the transmitter and receiver…

Signal Processing · Electrical Eng. & Systems 2023-12-11 Dani Korpi , Mikko Honkala , Janne M. J. Huttunen

Machine Learning (ML) and Deep Learning (DL) based framework have evolved rapidly and generated considerable interests for predicting the properties of materials. In this work, we utilize ML-DL framework to predict the electrochemical…

Self-supervised learning (SSL) excels at finding general-purpose latent representations from complex data, yet lacks a unifying theoretical framework that explains the diverse existing methods and guides the design of new ones. We cast SSL…

Machine Learning · Computer Science 2026-05-28 Fabian A Mikulasch , Friedemann Zenke

Recently, there has been significant interest in applying machine learning (ML) techniques to X-ray scattering experiments, which proves to be a valuable tool for enhancing research that involves large or rapidly generated datasets. ML…

In multi-label learning, each sample is associated with several labels. Existing works indicate that exploring correlations between labels improve the prediction performance. However, embedding the label correlations into the training…

Machine Learning · Computer Science 2011-03-04 Tianyi Zhou , Dacheng Tao

Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic moduli according to the glass composition before synthesis…

Compositionally graded Fe-Pt thin films were prepared on stationary 100 mm Si substrates by magnetron sputtering a base target of Fe on which a piece of Pt is asymmetrically positioned. Energy Dispersive X-Ray analysis was used to map the…

In-situ Electron Energy Loss Spectroscopy (EELS) is an instrumental technique that has traditionally been used to understand how the choice of materials processing has the ability to change local structure and composition. However, more…

The present study explores combining machine learning (ML) algorithms with standard optical diagnostics (such as time-integrated emission spectroscopy and imaging) to accurately predict operating conditions and assess the emission…

We present a deep learning approach for analyzing two-dimensional scattering data of semiflexible polymers under external forces. In our framework, scattering functions are compressed into a three-dimensional latent space using a…

Soft Condensed Matter · Physics 2025-04-24 Lijie Ding , Chi-Huan Tung , Bobby G. Sumpter , Wei-Ren Chen , Changwoo Do

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

Materials Science · Physics 2026-03-17 Maciej J. Karcz , Luca Messina , Eiji Kawasaki , Emeric Bourasseau

The detailed analysis of molecular structures and properties holds great potential for drug development discovery through machine learning. Developing an emergent property in the model to understand molecules would broaden the horizons for…

Predicting future human motion is critical for intelligent robots to interact with humans in the real world, and human motion has the nature of multi-granularity. However, most of the existing work either implicitly modeled…

Computer Vision and Pattern Recognition · Computer Science 2020-10-13 Xiaoli Liu , Jianqin Yin