相关论文: Bringing Atomistic Deep Learning to Prime Time

Deep neural networks have triggered a revolution in artificial intelligence, having been applied with great results in medical imaging, semi-autonomous vehicles, ecommerce, genetics research, speech recognition, particle physics,…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Deep learning, a branch of artificial intelligence, is a data-driven method that uses multiple layers of interconnected units or neurons to learn intricate patterns and representations directly from raw input data. Empowered by this…

Molecular machine learning has been maturing rapidly over the last few years. Improved methods and the presence of larger datasets have enabled machine learning algorithms to make increasingly accurate predictions about molecular…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…

Advancements in genomic research such as high-throughput sequencing techniques have driven modern genomic studies into "big data" disciplines. This data explosion is constantly challenging conventional methods used in genomics. In parallel…

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…

Physics-constrained machine learning (PCML) combines physical models with data-driven approaches to improve reliability, generalizability, and interpretability. Although PCML has shown significant benefits in diverse scientific and…

Learning and logic are distinct and remarkable approaches to prediction. Machine learning has experienced a surge in popularity because it is robust to noise and achieves high performance; however, ML experiences many issues with knowledge…

This study explored the transformative potential of artificial intelligence (AI) in addressing the challenges posed by terahertz ultra-massive multiple-input multiple-output (UM-MIMO) systems. It begins by outlining the characteristics of…

Artificial intelligence (AI) is influencing heterogeneous catalysis research by accelerating simulations and materials discovery. A key frontier is integrating AI with multiscale models and multimodal experiments to address the…

The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…

Proteins are sequences of amino acids that serve as the basic building blocks of living organisms. Despite rapidly growing databases documenting structural and functional information for various protein sequences, our understanding of…

Machine learning and deep learning techniques are contributing much to the advancement of science. Their powerful predictive capabilities appear in numerous disciplines, including chaotic dynamics, but they miss understanding. The main…

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Brain science and artificial intelligence have made great progress toward the understanding and engineering of the human mind. The progress has accelerated significantly since the turn of the century thanks to new methods for probing the…

Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…

Artificial intelligence has advanced rapidly across perception, language, reasoning, and multimodal domains. Yet despite these achievements, modern AI systems remain fundamentally limited in their ability to self-monitor, self-correct, and…

Quantum computers promise massive computational speedup for problems in many critical domains, such as physics, chemistry, cryptanalysis, healthcare, etc. However, despite decades of research, they remain far from entering an era of…