相关论文: Toward Multi-Fidelity Machine Learning Force Field…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

Abstract Machine learning models, trained on data from ab initio quantum simulations, are yielding molecular dynamics potentials with unprecedented accuracy. One limiting factor is the quantity of available training data, which can be…

The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…

The increased availability of computing time, in recent years, allows for systematic high-throughput studies of material classes with the purpose of both screening for materials with remarkable properties and understanding how structural…

Federated learning (FL) necessitates that edge devices conduct local training and communicate with a parameter server, resulting in significant energy consumption. A key challenge in practical FL systems is the rapid depletion of…

Machine learning materials properties measured by experiments is valuable yet difficult due to the limited amount of experimental data. In this work, we use a multi-fidelity random forest model to learn the experimental formation enthalpy…

The particle-flow (PF) algorithm, which infers particles based on tracks and calorimeter clusters, is of central importance to event reconstruction in the CMS experiment at the CERN LHC, and has been a focus of development in light of…

Magnesium-ion batteries hold promise as future energy storage solution, yet current Mg cathodes are challenged by low voltage and specific capacity. Herein, we present an AI-driven workflow for discovering high-performance Mg cathode…

Physics-constrained neural networks are commonly employed to enhance prediction robustness compared to purely data-driven models, achieved through the inclusion of physical constraint losses during the model training process. However, one…

Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…

Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…

The in-memory computing paradigm with emerging memory devices has been recently shown to be a promising way to accelerate deep learning. Resistive processing unit (RPU) has been proposed to enable the vector-vector outer product in a…

Recent progress in machine learning (ML) has made high-accuracy quantum chemistry (QC) calculations more accessible. Of particular interest are multifidelity machine learning (MFML) methods where training data from differing accuracies or…

Reinforcement learning (RL) is a promising approach for solving robotic manipulation tasks. However, it is challenging to apply the RL algorithms directly in the real world. For one thing, RL is data-intensive and typically requires…

Neural Fields (NF) have gained prominence as a versatile framework for complex data representation. This work unveils a new problem setting termed \emph{Meta-Continual Learning of Neural Fields} (MCL-NF) and introduces a novel strategy that…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

The development of supercapacitors is impeded by the unclear relationships between nanoporous electrode structures and electrochemical performance, primarily due to challenges in decoupling the complex interdependencies of various…

We present a complete set of chemo-structural descriptors to significantly extend the applicability of machine-learning (ML) in material screening and mapping energy landscape for multicomponent systems. These new descriptors allow…

Strongly correlated materials exhibit complex electronic phenomena that are challenging to capture with traditional theoretical methods, yet understanding these systems is crucial for discovering new quantum materials. Addressing the…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…