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An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…

Chemical Physics · Physics 2018-11-14 Linfeng Zhang , Han Wang , Weinan E

Traditional energy-based learning models associate a single energy metric to each configuration of variables involved in the underlying optimization process. Such models associate the lowest energy state to the optimal configuration of…

Machine Learning · Computer Science 2020-04-10 Oindrila Chatterjee , Shantanu Chakrabartty

A key problem in the modern study of AI is predicting and understanding emergent capabilities in models during training. Inspired by methods for studying reactions in quantum chemistry, we present the ``2-datapoint reduced density matrix".…

Machine Learning · Computer Science 2026-04-02 Max Hennick , Guillaume Corlouer

Deep Reinforcement Learning has shown its ability in solving complicated problems directly from high-dimensional observations. However, in end-to-end settings, Reinforcement Learning algorithms are not sample-efficient and requires long…

Machine Learning · Computer Science 2021-07-06 Nicolò Botteghi , Mannes Poel , Beril Sirmacek , Christoph Brune

Parameterizable machine learning (ML) accelerators are the product of recent breakthroughs in ML. To fully enable their design space exploration (DSE), we propose a physical-design-driven, learning-based prediction framework for…

Peak-to-average power ratio (PAPR) remains a major limitation of multicarrier modulation schemes such as orthogonal frequency-division multiplexing (OFDM), reducing power amplifier efficiency and limiting practical transmit power. In this…

Information Theory · Computer Science 2026-03-26 Ran Greidi , Kobi Cohen

In a previous paper [Fan Z \textit{et al}. 2021 Phys. Rev. B, \textbf{104}, 104309], we developed the neuroevolution potential (NEP), a framework of training neural network based machine-learning potentials using a natural evolution…

Computational Physics · Physics 2022-01-25 Zheyong Fan

Deep reinforcement learning is an emerging machine learning approach which can teach a computer to learn from their actions and rewards similar to the way humans learn from experience. It offers many advantages in automating decision…

Mesoscale and Nanoscale Physics · Physics 2021-07-08 V. Nguyen , S. B. Orbell , D. T. Lennon , H. Moon , F. Vigneau , L. C. Camenzind , L. Yu , D. M. Zumbühl , G. A. D. Briggs , M. A. Osborne , D. Sejdinovic , N. Ares

The increasing usage of Artificial Intelligence (AI) models, especially Deep Neural Networks (DNNs), is increasing the power consumption during training and inference, posing environmental concerns and driving the need for more…

Neural and Evolutionary Computing · Computer Science 2024-02-01 Gabriel Cortês , Nuno Lourenço , Penousal Machado

Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…

Computer Vision and Pattern Recognition · Computer Science 2017-01-13 Mengtian Li , Daniel Huber

We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…

Chemical Physics · Physics 2020-06-24 Grace M. Sommers , Marcos F. Calegari Andrade , Linfeng Zhang , Han Wang , Roberto Car

Transmission interface power flow adjustment is a critical measure to ensure the security and economy operation of power systems. However, conventional model-based adjustment schemes are limited by the increasing variations and…

Systems and Control · Electrical Eng. & Systems 2024-05-28 Shunyu Liu , Wei Luo , Yanzhen Zhou , Kaixuan Chen , Quan Zhang , Huating Xu , Qinglai Guo , Mingli Song

We developed a simulator to quantify the effect of changes in environmental parameters on plant growth in precision farming. Our approach combines the processing of plant images with deep convolutional neural networks (CNN), growth curve…

Systems and Control · Electrical Eng. & Systems 2022-12-07 J. Amacker , T. Kleiven , M. Grigore , P. Albrecht , C. Horn

In real-world applications with large state and action spaces, reinforcement learning (RL) typically employs function approximations to represent core components like the policies, value functions, and dynamics models. Although powerful…

Machine Learning · Computer Science 2026-01-29 Chenxiao Gao , Haotian Sun , Na Li , Dale Schuurmans , Bo Dai

Mapping deep neural networks (DNNs) to hardware is critical for optimizing latency, energy consumption, and resource utilization, making it a cornerstone of high-performance accelerator design. Due to the vast and complex mapping space,…

The gain spectrum of an Erbium-Doped Fiber Amplifier (EDFA) has a complex dependence on channel loading, pump power, and operating mode, making accurate modeling difficult to achieve. Machine Learning (ML) based modeling methods can achieve…

Networking and Internet Architecture · Computer Science 2025-03-24 Agastya Raj , Dan Kilper , Marco Ruffini

Measurement and estimation of parameters are essential for science and engineering, where one of the main quests is to find systematic schemes that can achieve high precision. While conventional schemes for quantum parameter estimation…

Quantum Physics · Physics 2021-04-29 Han Xu , Junning Li , Liqiang Liu , Yu Wang , Haidong Yuan , Xin Wang

High peak-to-average power ratio (PAPR) is one of the main factors limiting cell coverage for cellular systems, especially in the uplink direction. Discrete Fourier transform spread orthogonal frequency-domain multiplexing (DFT-s-OFDM) with…

Information Theory · Computer Science 2024-10-15 Fabrizio Carpi , Soheil Rostami , Joonyoung Cho , Siddharth Garg , Elza Erkip , Charlie Jianzhong Zhang

We present a deep reinforcement learning-based framework for autonomous microgrid management. tailored for remote communities. Using deep reinforcement learning and time-series forecasting models, we optimize microgrid energy dispatch…

Machine Learning · Computer Science 2025-09-05 Kenny Guo , Nicholas Eckhert , Krish Chhajer , Luthira Abeykoon , Lorne Schell

Estimation of physical quantities is at the core of most scientific research and the use of quantum devices promises to enhance its performances. In real scenarios, it is fundamental to consider that the resources are limited and Bayesian…