相关论文: Why Physics Still Matters: Improving Machine Learn…

Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency.…

Large language models are increasingly applied to materials science, yet fundamental questions remain about their reliability and knowledge encoding. Evaluating 25 LLMs across four materials science tasks -- over 200 base and fine-tuned…

Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can help to interpret experimental data and validate structural…

This paper introduces a physics-informed machine learning approach for pathloss prediction. This is achieved by including in the training phase simultaneously (i) physical dependencies between spatial loss field and (ii) measured pathloss…

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…

Semiconductor manufacturing relies heavily on film deposition processes, such as Chemical Vapor Deposition and Physical Vapor Deposition. These complex processes require precise control to achieve film uniformity, proper adhesion, and…

Our understanding of supercooled liquids and glasses has lagged significantly behind that of simple liquids and crystalline solids. This is in part due to the many possibly relevant degrees of freedom that are present due to the disorder…

Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…

Materials discovery, especially for applications that require extreme operating conditions, requires extensive testing that naturally limits the ability to inquire the wealth of possible compositions. Machine Learning (ML) has nowadays a…

Accurate determination of fuel properties of complex mixtures over a wide range of pressure and temperature conditions is essential to utilizing alternative fuels. The present work aims to construct cheap-to-compute machine learning (ML)…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

Deep learning (DL) models have now been widely used for high-performance material property prediction for properties such as formation energy and band gap. However, training such DL models usually requires a large amount of labeled data,…

The integration of physics-based knowledge with machine learning models is increasingly shaping the monitoring, diagnostics, and prognostics of electrical transformers. In this two-part series, the first paper introduced the foundations of…

The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…

Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Atomistic machine learning (ML) is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

Graph Neural Networks have rapidly advanced in materials science and chemistry,with their performance critically dependent on comprehensive representations of crystal or molecular structures across five dimensions: elemental information,…