相关论文: The AFLOW Standard for High-Throughput Materials S…

We present DDFlow, a data distillation approach to learning optical flow estimation from unlabeled data. The approach distills reliable predictions from a teacher network, and uses these predictions as annotations to guide a student network…

This article presents stability and convergence analyses of subgrid multiscale stabilized finite element formulation of non-Newtonian power-law fluid flow model strongly coupled with variable coefficients Advection-Diffusion-Reaction…

Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations and the operation of self-driving laboratories. Despite its…

Several methods have been proposed in the literature to improve the quality of AC optimal power flow (AC-OPF) datasets used in machine learning (ML) models. Yet, scalability to large power systems remains unaddressed and comparing…

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…

Estimation of unsteady flow fields around flight vehicles may improve flow interactions and lead to enhanced vehicle performance. Although flow-field representations can be very high-dimensional, their dynamics can have low-order…

We introduce CAFLOW, a new diverse image-to-image translation model that simultaneously leverages the power of auto-regressive modeling and the modeling efficiency of conditional normalizing flows. We transform the conditioning image into a…

This work presents a unified framework for the unsupervised prediction of physically plausible interpolations between two 3D articulated shapes and the automatic estimation of dense correspondence between them. Interpolation is modelled as…

The method of flow tracing follows the power flow from net-generating sources through the network to the net-consuming sinks, which allows to assign the usage of the underlying transmission infrastructure to the system participants. This…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Determining a process-structure-property relationship is the holy grail of materials science, where both computational prediction in the forward direction and materials design in the inverse direction are essential. Problems in materials…

The conventional model aggregation-based federated learning (FL) approach requires all local models to have the same architecture, which fails to support practical scenarios with heterogeneous local models. Moreover, frequent model exchange…

Flow-matching models have enabled high-quality text-to-speech synthesis, but their iterative sampling process during inference incurs substantial computational cost. Although distillation is widely used to reduce the number of inference…

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…

Earthquake hazard analysis and design of spatially distributed infrastructure, such as power grids and energy pipeline networks, require scenario-specific ground-motion time histories with realistic frequency content and spatiotemporal…

Generating molecular graphs is crucial in drug design and discovery but remains challenging due to the complex interdependencies between nodes and edges. While diffusion models have demonstrated their potentiality in molecular graph design,…

Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…

The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…

Simulating trajectories of dynamical systems is a fundamental problem in a wide range of fields such as molecular dynamics, biochemistry, and pedestrian dynamics. Machine learning has become an invaluable tool for scaling physics-based…