相关论文: Transferable Deep Learning Potential Reveals Inter…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…

Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…

With rapid progress in deep learning, neural networks have been widely used in scientific research and engineering applications as surrogate models. Despite the great success of neural networks in fitting complex systems, two major…

Machine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve interatomic potential accuracy. In this…

We present a local and transferable machine learning approach capable of predicting the real-space density response of both molecules and periodic systems to external homogeneous electric fields. The new method, SALTER, builds on the…

Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…

We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…

Machine learning has emerged as a novel tool for the efficient prediction of materials properties, and claims have been made that machine-learned models for the formation energy of compounds can approach the accuracy of Density Functional…

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…

The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…

Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…

Knowledge distillation has proven effective for model compression by transferring knowledge from a larger network called the teacher to a smaller network called the student. Current knowledge distillation in time series is predominantly…

From the nano-scale to the macro-scale, biological tissue is spatially heterogeneous. Even when tissue behavior is well understood, the exact subject specific spatial distribution of material properties is often unknown. And, when…

Based on deep neural networks (DNNs), deep learning has been successfully applied to many problems, but its mechanism is still not well understood -- especially the reason why over-parametrized DNNs can generalize. A recent statistical…

Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…

While deep learning has shown tremendous success in a wide range of domains, it remains a grand challenge to incorporate physical principles in a systematic manner to the design, training, and inference of such models. In this paper, we aim…

Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions…

We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…