相关论文: Adapting OC20-trained EquiformerV2 Models for High…

The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…

The recent advances in machine learning hold great promise for the fields of quantum sensing and metrology. With the help of reinforcement learning, we can tame the complexity of quantum systems and solve the problem of optimal experimental…

Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Machine Learning (ML) techniques have been employed for the high energy physics (HEP) community since the early 80s to deal with a broad spectrum of problems. This work explores the prospects of using Deep Learning techniques to estimate…

Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…

Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…

Thermal analysis is crucial in 3D-IC design due to increased power density and complex heat dissipation paths. Although operator learning frameworks such as DeepOHeat~\cite{liu2023deepoheat} have demonstrated promising preliminary results…

Conventional generative models for materials discovery are predominantly trained and validated using data from Density Functional Theory (DFT) with approximate exchange-correlation functionals. This creates a fundamental bottleneck: these…

The need for an intelligent, real-time spoilage prediction system has become critical in modern IoT-driven food supply chains, where perishable goods are highly susceptible to environmental conditions. Existing methods often lack…

High-entropy alloys (HEAs) based on tungsten (W) have emerged as promising candidates for plasma-facing components in future fusion reactors, owing to their excellent irradiation resistance. In this study, we construct an efficient…

Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

One critical component in lossy deep image compression is the entropy model, which predicts the probability distribution of the quantized latent representation in the encoding and decoding modules. Previous works build entropy models upon…

Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…

Deep learning algorithms have made many breakthroughs and have various applications in real life. Computational resources become a bottleneck as the data and complexity of the deep learning pipeline increases. In this paper, we propose…

Green hydrogen production is crucial for a sustainable future, but current catalysts for the oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce optimal designs, particularly through the calculation of…

The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…

Machine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their utility, machine-learning models often…

Modeling shock-to-detonation phenomena in energetic materials (EMs) requires capturing complex physical processes such as strong shocks, rapid changes in microstructural morphology, and nonlinear dynamics of chemical reaction fronts. These…