相关论文: Towards Universal Neural Network Potential for Mat…

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the r process) nucleosynthesis. Due to the large number of fissioning nuclei…

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Universal machine learning interatomic potentials (uMLIPs) have emerged as powerful tools for accelerating atomistic simulations, offering scalable and efficient modeling with accuracy close to quantum calculations. However, their…

Recent developments in computational chemistry facilitate the automated quantum chemical exploration of chemical reaction networks for the in-silico prediction of synthesis pathways, yield, and selectivity. However, the underlying quantum…

Neutrinos can undergo fast flavor conversions (FFCs) within extremely dense astrophysical environments such as core-collapse supernovae (CCSNe) and neutron star mergers (NSMs). In this study, we explore FFCs in a \emph{multi-energy}…

Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…

Supervised learning on molecules has incredible potential to be useful in chemistry, drug discovery, and materials science. Luckily, several promising and closely related neural network models invariant to molecular symmetries have already…

Microstructures, i.e., architected materials, are designed today, typically, by maximizing an objective, such as bulk modulus, subject to a volume constraint. However, in many applications, it is often more appropriate to impose constraints…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

We propose NeuMIP, a neural method for representing and rendering a variety of material appearances at different scales. Classical prefiltering (mipmapping) methods work well on simple material properties such as diffuse color, but fail to…

Recent advancements in machine learning have showcased its potential to significantly accelerate the discovery of new materials. Central to this progress is the development of rapidly computable property predictors, enabling the…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

A universal interatomic potential for an arbitrary set of chemical elements is urgently needed in computational materials science. Graph convolution neural network (GCN) has rich expressive power, but previously was mainly employed to…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

We present neural frailty machine (NFM), a powerful and flexible neural modeling framework for survival regressions. The NFM framework utilizes the classical idea of multiplicative frailty in survival analysis to capture unobserved…

Identifying important components or factors in large amounts of noisy data is a key problem in machine learning and data mining. Motivated by a pattern decomposition problem in materials discovery, aimed at discovering new materials for…