相关论文: Bringing Atomistic Deep Learning to Prime Time

Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

Deep neural networks have established themselves as one of the most promising machine learning techniques. Training such models at large scales is often parallelized, giving rise to the concept of distributed deep learning. Distributed…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Quantum Federated Learning (QFL) has gained significant attention due to quantum computing and machine learning advancements. As the demand for QFL continues to surge, there is a pressing need to comprehend its intricacies in distributed…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep…

Quantum machine learning is a rapidly growing field at the intersection of quantum technology and artificial intelligence. This review provides a two-fold overview of several key approaches that can offer advancements in both the…

Quantum computing is the process of performing calculations using quantum mechanics. This field studies the quantum behavior of certain subatomic particles for subsequent use in performing calculations, as well as for large-scale…

Discrimination between objects, in particular quantum states, is one of the most fundamental tasks in (quantum) information theory. Recent years have seen significant progress towards extending the framework to point-to-point quantum…

The remarkable success of foundation models has been driven by scaling laws, demonstrating that model performance improves predictably with increased training data and model size. However, this scaling trajectory faces two critical…

The field of machine learning has focused, primarily, on discretized sub-problems (i.e. vision, speech, natural language) of intelligence. While neuroscience tends to be observation heavy, providing few guiding theories. It is unlikely that…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…

Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current AI workflows optimize performance first, deferring sustainability…

Advances in machine learning have impacted myriad areas of materials science, ranging from the discovery of novel materials to the improvement of molecular simulations, with likely many more important developments to come. Given the rapid…

Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…

This article surveys the landscape of semiconductor materials and devices research for the acceleration of machine learning (ML) algorithms. We observe a disconnect between the semiconductor and device physics and engineering communities,…

Efficient characterization of large-scale quantum systems, especially those produced by quantum analog simulators and megaquop quantum computers, poses a central challenge in quantum science due to the exponential scaling of the Hilbert…

Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…