相关论文: Orb: A Fast, Scalable Neural Network Potential

Neural networks have been demonstrated to be able to accelerate the modeling and inverse design of optical and electromagnetic devices by serving as fast surrogates for electromagnetic solvers. Nevertheless, such neural networks can be…

Inorganic crystal materials have broad application potential due to excellent physical and chemical properties, with elastic properties (shear modulus, bulk modulus) crucial for predicting materials' electrical conductivity, thermal…

Metasurfaces have shown promising potentials in shaping optical wavefronts while remaining compact compared to bulky geometric optics devices. Design of meta-atoms, the fundamental building blocks of metasurfaces, relies on trial-and-error…

We develop new transfer learning algorithms to accelerate prediction of material properties from ab initio simulations based on density functional theory (DFT). Transfer learning has been successfully utilized for data-efficient modeling in…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Decision diagrams for classification have some notable advantages over decision trees, as their internal connections can be determined at training time and their width is not bound to grow exponentially with their depth. Accordingly,…

With the widespread application of optimal transport (OT), its calculation becomes essential, and various algorithms have emerged. However, the existing methods either have low efficiency or cannot represent discontinuous maps. A novel…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Although machine-learning potentials have recently had substantial impact on molecular simulations, the construction of a robust training set can still become a limiting factor, especially due to the requirement of a reference ab initio…

The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…

Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…

Despite significant advances in document understanding, determining the correct orientation of scanned or photographed documents remains a critical pre-processing step in the real world settings. Accurate rotation correction is essential…

Artificial neural network potentials (NNPs) have emerged as effective tools for understanding atomic interactions at the atomic scale in various phenomena. Recently, we developed highly transferable NNPs for {\alpha}-iron and…

Machine learning interatomic potentials (MLIPs) enable the accurate simulation of materials at larger sizes and time scales, and play increasingly important roles in the computational understanding and design of materials. However, MLIPs…

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…

Open World Object Detection (OWOD) is a new and challenging computer vision task that bridges the gap between classic object detection (OD) benchmarks and object detection in the real world. In addition to detecting and classifying…

Moment Tensor Potentials (MTPs) are machine-learning interatomic potentials whose basis functions are typically selected using a level-based scheme that is data-agnostic. We introduce a post-training, cost-aware pruning strategy that…

Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…

This paper presents a new approach for training two-stage object detection ensemble models, more specifically, Faster R-CNN models to estimate uncertainty. We propose training one Region Proposal Network(RPN) and multiple Fast R-CNN…

Neural networks are gaining widespread relevance for their versatility, holding the promise to yield a significant methodological shift in different domain of applied research. Here, we provide a simple pedagogical account of the basic…