相关论文: Learning a reactive potential for silica-water thr…

Being able to predict the failure of materials based on structural information is a fundamental issue with enormous practical and industrial relevance for the monitoring of devices and components. Thanks to recent advances in deep learning,…

Smart active particles can acquire some limited knowledge of the fluid environment from simple mechanical cues and exert a control on their preferred steering direction. Their goal is to learn the best way to navigate by exploiting the…

A chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants transform into products. Understanding such…

The mobility of water molecules confined in a silica pore is studied by computer simulation in the low hydration regime, where most of the molecules reside close to the hydrophilic substrate. A layer analysis of the single particle dynamics…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Machine learning techniques have received attention in fluid dynamics in terms of predicting, clustering and classifying complex flow physics. One application has been the classification or clustering of various wake structures that emanate…

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…

Deep learning architectures have shown remarkable results in scene understanding problems, however they exhibit a critical drop of performances when they are required to learn incrementally new tasks without forgetting old ones. This…

Calculating polarizabilities of large clusters with first-principles techniques is challenging because of the unfavorable scaling of computational cost with cluster size. To address this challenge, we demonstrate that polarizabilities of…

Current deep learning models often suffer from catastrophic forgetting of old knowledge when continually learning new knowledge. Existing strategies to alleviate this issue often fix the trade-off between keeping old knowledge (stability)…

We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…

Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…

High-intensity laser plasma interactions create complex computational problems because they involve both fluid and kinetic regimes, which need models that maintain physical precision while keeping computational speed. The research…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

We investigate the radiolysis of liquid water confined in a porous silica matrix by means of an event-by-event Monte Carlo simulation of electron penetration in this composite system. We focus on the physical and physicochemical effects…

Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…

Active Learning is concerned with the question of how to identify the most useful samples for a Machine Learning algorithm to be trained with. When applied correctly, it can be a very powerful tool to counteract the immense data…

Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…

The discovery of environmental knowledge depends on labeled task-specific data, but is often constrained by the high cost of data collection. Existing machine learning approaches usually struggle to generalize in data-sparse or atypical…

Simulating reactive dissolution of solid minerals in porous media has many subsurface applications, including carbon capture and storage (CCS), geothermal systems and oil & gas recovery. As traditional direct numerical simulators are…