相关论文: Improving accuracy of interatomic potentials: more…

We introduce a new class of machine learning interatomic potentials - fast General Two- and Three-body Potential (GTTP), which is as fast as conventional empirical potentials and require computational time that remains constant with…

Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…

Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are…

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

Model-free Reinforcement Learning (RL) works well when experience can be collected cheaply and model-based RL is effective when system dynamics can be modeled accurately. However, both assumptions can be violated in real world problems such…

Tuning parameters in model predictive control (MPC) presents significant challenges, particularly when there is a notable discrepancy between the controller's predictions and the actual behavior of the closed-loop plant. This mismatch may…

Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that…

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to {\em ab initio} molecular dynamics (MD) simulations. However, fitting high-quality…

In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…

As a primary contribution, we present a convergence theorem for stochastic iterations, and in particular, Q-learning iterates, under a general, possibly non-Markovian, stochastic environment. Our conditions for convergence involve an…

We assess the accuracy of six universal machine-learned interatomic potentials (MLIPs) for predicting the temperature and pressure response of materials by molecular dynamics simulations. Accuracy is evaluated across 13 diverse materials…

Language models are increasingly used in settings where outputs must satisfy user-specified randomness constraints, yet their generation probabilities are often poorly calibrated to those targets. We study whether this capability can be…

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate…

Post-Training Quantization (PTQ) has received significant attention because it requires only a small set of calibration data to quantize a full-precision model, which is more practical in real-world applications in which full access to a…

The development of large databases of material properties, together with the availability of powerful computers, has allowed machine learning (ML) modeling to become a widely used tool for predicting material performances. While confidence…

Quantifying the uncertainty of forecasting models is essential to assess and mitigate the risks associated with data-driven decisions, especially in volatile domains such as electricity markets. Machine learning methods can provide highly…

Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…

Simultaneous estimation of multiple parameters in quantum metrological models is complicated by factors relating to the (i) existence of a single probe state allowing for optimal sensitivity for all parameters of interest, (ii) existence of…