相关论文: Bringing Atomistic Deep Learning to Prime Time

This paper presents some of the current challenges in designing deep learning artificial intelligence (AI) and integrating it with traditional high-performance computing (HPC) simulations. We evaluate existing packages for their ability to…

Deep learning is very effective at jointly learning feature representations and classification models, especially when dealing with high dimensional input patterns. Probabilistic logic reasoning, on the other hand, is capable to take…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

The last two decades have seen an explosive growth in the theory and practice of both quantum computing and machine learning. Modern machine learning systems process huge volumes of data and demand massive computational power. As silicon…

Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…

It is well-documented how artificial intelligence can have (and already is having) a big impact on chemical engineering. But classical machine learning approaches may be weak for many chemical engineering applications. This review discusses…

The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…

The Artificial Intelligence (AI) revolution foretold of during the 1960s is well underway in the second decade of the 21st century. Its period of phenomenal growth likely lies ahead. Still, we believe, there are crucial lessons that biology…

We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Artificial intelligence (AI) is commonly depicted as transformative. Yet, after more than a decade of hype, its measurable impact remains modest outside a few high-profile scientific and commercial successes. The 2024 Nobel Prizes in…

Advances in deep learning over the last decade have led to a flurry of research in the application of deep artificial neural networks to robotic systems, with at least thirty papers published on the subject between 2014 and the present.…

Designing recommendation systems with limited or no available training data remains a challenge. To that end, a new combinatorial optimization problem is formulated to generate optimized item selection for experimentation with the goal to…

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a…

Recognizing material from color images is still a challenging problem today. While deep neural networks provide very good results on object recognition and has been the topic of a huge amount of papers in the last decade, their adaptation…

Designing a single neural network architecture that performs competitively across a range of molecule property prediction tasks remains largely an open challenge, and its solution may unlock a widespread use of deep learning in the drug…

Today we live in the age of artificial intelligence and machine learning; from small startups to HW or SW giants, everyone wants to build machine intelligence chips, applications. The task, however, is hard: not only because of the size of…

Much of current machine learning (ML) research has lost its connection to problems of import to the larger world of science and society. From this perspective, there exist glaring limitations in the data sets we investigate, the metrics we…

In recent years, the dramatic progress in machine learning has begun to impact many areas of science and technology significantly. In the present perspective article, we explore how quantum technologies are benefiting from this revolution.…

With the recent rise of widely successful deep learning models, there is emerging interest among professionals in various math and science communities to see and evaluate the state-of-the-art models' abilities to collaborate on finding or…

New technologies have the power to revolutionize science. It has happened in the past and is happening again with the emergence of new computational tools, such as artificial intelligence and machine learning. Despite the documented impact…