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

We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…

Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…

In this study, we utilized the quantum flow (QFlow) method to perform quantum simulations of correlated systems. The QFlow approach allows for sampling large sub-spaces of the Hilbert space by solving coupled variational problems in reduced…

While generative modeling has achieved remarkable success on tasks like natural language-conditioned image generation, enabling model adaptation from example data points remains a relatively underexplored and challenging problem. To this…

We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…

While existing equivariant methods enhance data efficiency, they suffer from high computational intensity, reliance on single-modality inputs, and instability when combined with fast-sampling methods. In this work, we propose E3Flow, a…

Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…

Learning permutations is fundamental to sorting, ranking, and matching, but existing differentiable methods based on entropy-regularized Sinkhorn produce a single softened solution and collapse under ambiguity. We present PermFlow, a…

Flow models parameterized as time-dependent velocity fields can generate data from noise by integrating an ODE. These models are often trained using flow matching, i.e. by sampling random pairs of noise and target points…

We present a history matching (HM) workflow applied to the International FluidFlower benchmark study dataset, which features high-resolution images of CO$_2$ storage in a meter-scale, geologically complex reservoir. The dataset provides…

We propose Shallow Flow Matching (SFM), a novel mechanism that enhances flow matching (FM)-based text-to-speech (TTS) models within a coarse-to-fine generation paradigm. Unlike conventional FM modules, which use the coarse representations…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Safety-critical applications such as autonomous vehicles and social robots require fast computation and accurate probability density estimation on trajectory prediction. To address both requirements, this paper presents a new normalizing…

We reconstruct the velocity field of incompressible flows given a finite set of measurements. For the spatial approximation, we introduce the Sparse Fourier divergence-free (SFdf) approximation based on a discrete $L^2$ projection. Within…

Expanding on neural operators, we propose a novel framework for stochastic process learning across arbitrary domains. In particular, we develop operator flow matching (OFM) for learning stochastic process priors on function spaces. OFM…

The kinematics of many nonlinear control systems, especially in the robotics field, admit a transitive Lie-group symmetry, which is useful in high performance observer design. The recently proposed equivariant filter (EqF) exploits…

We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to…