相关论文: Transferable Deep Learning Potential Reveals Inter…

Transfer learning is a promising approach to creating predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations, then…

Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…

The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…

Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…

Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a…

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…

We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…

The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…

Precise load forecasting in buildings could increase the bill savings potential and facilitate optimized strategies for power generation planning. With the rapid evolution of computer science, data-driven techniques, in particular the Deep…

Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

Machine learning potentials (MLPs) represent atomic interactions with quantum mechanical accuracy offering an efficient tool for atomistic simulations in many fields of science. However, most MLPs rely on local atomic energies without…

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in…

The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…

With the proliferation of mobile devices and the Internet of Things, deep learning models are increasingly deployed on devices with limited computing resources and memory, and are exposed to the threat of adversarial noise. Learning deep…

Machine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery electrolytes with near-DFT accuracy over 10,000…

Developing machine learning-based interatomic potentials from ab-initio electronic structure methods remains a challenging task for computational chemistry and materials science. This work studies the capability of transfer learning, in…