相关论文: Bringing Atomistic Deep Learning to Prime Time

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

The many ways in which machine and deep learning are transforming the analysis and simulation of data in particle physics are reviewed. The main methods based on boosted decision trees and various types of neural networks are introduced,…

This paper discusses the limitations of machine learning (ML), particularly deep artificial neural networks (ANNs), which are effective at approximating complex functions but often lack transparency and explanatory power. It highlights the…

Large Language Models (LLMs) have demonstrated outstanding performance in mathematical reasoning capabilities. However, we argue that current large-scale reasoning models primarily rely on scaling up training datasets with diverse…

Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

Artificial intelligence (AI) raises expectations of substantial increases in rates of technological and scientific progress, but such anticipations are often not connected to detailed ground-level studies of AI use in innovation processes.…

Edge computing and artificial intelligence (AI), especially deep learning for nowadays, are gradually intersecting to build a novel system, called edge intelligence. However, the development of edge intelligence systems encounters some…

Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…

Artificial intelligence is gaining strength and materials science can both contribute to and profit from it. In a simultaneous progress race, new materials, systems and processes can be devised and optimized thanks to machine learning…

Deep neural networks ("deep learning") have emerged as a technology of choice to tackle problems in natural language processing, computer vision, speech recognition and gameplay, and in just a few years has led to superhuman level…

Deep learning (DL) is one of the fastest growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and…

Quantum information technologies, and intelligent learning systems, are both emergent technologies that will likely have a transforming impact on our society. The respective underlying fields of research -- quantum information (QI) versus…

In this paper, we first highlight three major challenges to large-scale adoption of deep learning at the edge: (i) Hardware-constrained IoT devices, (ii) Data security and privacy in the IoT era, and (iii) Lack of network-aware deep…

We train a model atom to recognize hand-written digits between 0 and 9, employing intense light--matter interaction as a computational resource. For training, individual images of hand-written digits in the range 0-9 are converted into…

Exciting advances have been made in artificial intelligence (AI) during the past decades. Among them, applications of machine learning (ML) and deep learning techniques brought human-competitive performances in various tasks of fields,…

While machine learning (ML) models have been able to achieve unprecedented accuracies across various prediction tasks in quantum chemistry, it is now apparent that accuracy on a test set alone is not a guarantee for robust chemical modeling…

In the past two decades, machine learning potentials (MLP) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics and materials science. Different…

High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…