相关论文: Tutorial: How to Train a Neural Network Potential

While machine learning is traditionally a resource intensive task, embedded systems, autonomous navigation and the vision of the Internet-of-Things fuel the interest in resource efficient approaches. These approaches require a carefully…

Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…

This paper surveys studies on the use of neural networks for optimization in the training-data-free setting. Specifically, we examine the dataless application of neural network architectures in optimization by re-parameterizing problems…

DFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailability of periodic reference calculations. Our previous work (PRL…

We demonstrate a method for training a convolutional neural network with simulated images for usage on real-world experimental data. Modern machine learning methods require large, robust training data sets to generate accurate predictions.…

The ability to train ever-larger neural networks brings artificial intelligence to the forefront of scientific and technical discoveries. However, their exponentially increasing size creates a proportionally greater demand for energy and…

The performance of machine learning interatomic potentials relies on the quality of the training dataset. In this work, we present an approach for generating diverse and representative training data points which initiates with \it{ab…

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles…

Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…

The development and deployment of machine learning (ML) systems can be executed easily with modern tools, but the process is typically rushed and means-to-an-end. The lack of diligence can lead to technical debt, scope creep and misaligned…

Machine Learning (ML) has exhibited substantial success in the field of Natural Language Processing (NLP). For example large language models have empirically proven to be capable of producing text of high complexity and cohesion. However,…

In this discussion paper, we survey recent research surrounding robustness of machine learning models. As learning algorithms become increasingly more popular in data-driven control systems, their robustness to data uncertainty must be…

Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative training data and often deteriorates in transition-state…

Scheduling flexible sources to promote the integration of renewable generation is one fundamental problem for operating active distribution networks (ADNs). However, existing works are usually based on power flow models, which require…

Deep-learning models such as Convolutional Neural Networks (CNN) and Long Short-Term Memory (LSTM) have been successfully used for process-mining tasks. They have achieved better performance for different predictive tasks than traditional…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

Machine learning is becoming a new paradigm for scientific research in various research fields due to its exciting and powerful capability of modeling tools used for big-data processing task. In this mini-review, we first briefly introduce…

Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…

A core component present in many successful neural network architectures, is an MLP block of two fully connected layers with a non-linear activation in between. An intriguing phenomenon observed empirically, including in transformer…