相关论文: A transferable machine-learning framework linking …

The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

The common notion suggests that metallic glasses (MGs) are a homogeneous solid at the macroscopic scale; however, recent experiments and simulations indicate that MGs contain nano-scale elastic heterogeneities. Despite the fundamental…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…

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…

Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…

We introduce GlassMLP, a machine learning framework using physics-inspired structural input to predict the long-time dynamics in deeply supercooled liquids. We apply this deep neural network to atomistic models in 2D and 3D. Its performance…

Progress in the application of machine learning (ML) methods to materials design is hindered by the lack of understanding of the reliability of ML predictions, in particular for the application of ML to small data sets often found in…

Long-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic conditions and surrounding medium. Despite…

Magnetism prediction is of great significance for Fe-based metallic glasses (FeMGs), which have shown great commercial value. Theories or models established based on condensed matter physics exhibit several exceptions and limited accuracy.…

Machine Learning (ML) is accelerating the progress of materials prediction and classification, with particular success in CGNN designs. While classical ML methods remain accessible, advanced deep networks are still challenging to build and…

Unraveling the connections between microscopic structure, emergent physical properties, and slow dynamics has long been a challenge when studying the glass transition. The absence of clear visible structural order in amorphous…

Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…

Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…

Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…

We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

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…