相关论文: Glass Hardness: Predicting Composition and Load Ef…

Glass transition where viscosity of liquids increases dramatically upon decrease of temperature without any major change in structural properties, remains one of the most challenging problems in condensed matter physics (Cavagna, 2009;…

The relationship between matrix phase composition and microstructure yielding in phase separated calcium aluminosilicate glasses is investigated. Varying the treatment temperature of a phase separated glass results in glasses with different…

Understanding the fracture toughness of glasses is of prime importance for science and technology. We study it here using extensive atomistic simulations in which the interaction potential, glass transition cooling rate and loading geometry…

A major limitation of machine learning (ML) prediction models is that they recover associational, rather than causal, predictive relationships between variables. In high-stakes automation applications of ML this is problematic, as the model…

As machine learning models become more accurate, they typically become more complex and uninterpretable by humans. The black-box character of these models holds back its acceptance in practice, especially in high-risk domains where the…

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 (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

The Young's modulus $E$ is the key mechanical property that determines the resistance of solids to tension/compression. In the present work, the correlation of the quantity $E$ with such characteristics as the total molar mass $M$ of alloy…

In recent years scale invariant scattering theory provided the first exact access to the magnetic critical properties of two-dimensional statistical systems with quenched disorder. We show how the theory extends to the overlap variables…

Recent research reveals that machine learning (ML) models are highly sensitive to minor changes in their training procedure, such as the inclusion or exclusion of a single data point, leading to conflicting predictions on individual data…

This paper proposes an introspective deep metric learning (IDML) framework for uncertainty-aware comparisons of images. Conventional deep metric learning methods focus on learning a discriminative embedding to describe the semantic features…

Lithium borosilicate (LBS) glass is a prototypical lithium-ion conducting oxide glasses available for an all-solid state buttery. Nevertheless, the atomistic modeling of LBS glass using $ab$ $initio$ (AIMD) and classical molecular dynamics…

Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination…

Edge detection (ED) is a fundamental perceptual process in computer vision, forming the structural basis for high-level reasoning tasks such as segmentation, recognition, and scene understanding. Despite substantial progress achieved by…

The hardness of materials plays an important role in material design. There are numerous experimental methods to measure the hardness of materials, but theoretical prediction of hardness is challenging. By investigating the correlation…

We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…

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…

Large language models (LLMs) have shown the emergent capability of in-context learning (ICL). One line of research has claimed that ICL is functionally equivalent to gradient descent, a type of error-driven learning mechanism. In this…

In-context learning (ICL) allows large language models (LLMs) to solve novel tasks without weight updates. Despite its empirical success, the mechanism behind ICL remains poorly understood, limiting our ability to interpret, improve, and…

In-context learning (ICL) enables multimodal large language models (MLLMs) to classify images from a few labelled examples. Yet, how these models use the provided context remains opaque. While Chain-of-Thought prompting is widely used,…