Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …

Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …

Modern machine learning algorithms are increasingly computationally demanding, requiring
specialized hardware and distributed computation to achieve high performance in a …

Large language models (LLMs) power a new generation of interactive AI applications
exemplified by ChatGPT. The interactive nature of these applications demands low latency …

Training modern deep learning models requires large amounts of computation, often
provided by GPUs. Scaling computation from one GPU to many can enable much faster …

The next generation of AI applications will continuously interact with the environment and
learn from these interactions. These applications impose new and demanding systems …

R is a mature open-source programming language for statistical computing and graphics.
Many areas of statistical research are experiencing rapid growth in the size of data sets …

In this article, we introduce the BART R package which is an acronym for Bayesian additive
regression trees. BART is a Bayesian nonparametric, machine learning, ensemble …

Despite their enormous potential, machine learning methods have only found limited
application in predicting reaction outcomes, because current models are often highly …