相关论文: High-order Equivariant Flow Matching for Density F…

Graph-structured data jointly contain discrete topology and continuous geometry, which poses fundamental challenges for generative modeling due to heterogeneous distributions, incompatible noise dynamics, and the need for equivariant…

We present hidden fluid mechanics (HFM), a physics informed deep learning framework capable of encoding an important class of physical laws governing fluid motions, namely the Navier-Stokes equations. In particular, we seek to leverage the…

Hamilton's equations are fundamental for modeling complex physical systems, where preserving key properties such as energy and momentum is crucial for reliable long-term simulations. Geometric integrators are widely used for this purpose,…

Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

Generative models excel at synthesizing high-fidelity samples from complex data distributions, but they often violate hard constraints arising from physical laws or task specifications. A common remedy is to project intermediate samples…

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

Complex spin-spin interactions in magnets can often lead to magnetic superlattices with complex local magnetic arrangements, and many of the magnetic superlattices have been found to possess non-trivial topological electronic properties.…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

Learning from expert demonstrations is a promising approach for training robotic manipulation policies from limited data. However, imitation learning algorithms require a number of design choices ranging from the input modality, training…

We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…

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…

Discriminative correlation filters (DCF) with deep convolutional features have achieved favorable performance in recent tracking benchmarks. However, most of existing DCF trackers only consider appearance features of current frame, and…

Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For solving the bottleneck problem, we develop a deep…

Flow Matching and Transformer architectures have demonstrated remarkable performance in image generation tasks, with recent work FlowAR [Ren et al., 2024] synergistically integrating both paradigms to advance synthesis fidelity. However,…

Recent advances in cross-modal few-shot adaptation treat visual-semantic alignment as a continuous feature transport problem via Flow Matching (FM). However, we argue that Euclidean-based FM overlooks fundamental limitations of flat…

Normalizing Flows (NF) are Generative models which transform a simple prior distribution into the desired target. They however require the design of an invertible mapping whose Jacobian determinant has to be computable. Recently introduced,…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…