相关论文: Generating Cyclic Conformers with Flow Matching in…

Macrocycles are ring-shaped molecules that offer a promising alternative to small-molecule drugs due to their enhanced selectivity and binding affinity against difficult targets. Despite their chemical value, they remain underexplored in…

We present a novel integrator based on normalizing flows which can be used to improve the unweighting efficiency of Monte-Carlo event generators for collider physics simulations. In contrast to machine learning approaches based on surrogate…

Deep learning models have emerged as a powerful tool for various medical applications. However, their success depends on large, high-quality datasets that are challenging to obtain due to privacy concerns and costly annotation. Generative…

Diffusion models and their variations, such as rectified flows, generate diverse and high-quality images, but they are still hindered by slow iterative sampling caused by the highly curved generative paths they learn. An important cause of…

The emergence of deep learning has brought the long-standing goal of comprehensively understanding and exploring crystalline materials closer to reality. Yet, universal exploration across all elements remains hindered by the combinatorial…

We introduce a method to evaluate the relative populations of different conformers of molecular species in solution, aiming at quantum mechanical accuracy, while keeping the computational cost at a nearly molecular-mechanics level. This…

Ring polymers are characterized by topology-specific entanglements called threadings. In the limit of large rings, it is conjectured that a "topological glass" should emerge due to the proliferation of threadings. In this study, we used…

We present a new numerical model to simulate settling trajectories of discretized individual or a mixture of particles of different geometrical shapes in a quiescent fluid and their flow trajectories in a flowing fluid. Simulations unveiled…

In this paper, we suggest a novel sampling method for Monte Carlo molecular simulations. In order to perform efficient sampling of molecular systems, it is advantageous to avoid extremely high energy configurations while also retaining the…

This work introduces a method for generating generalized structures of amorphous polymers using simulated polymerization and molecular dynamics equilibration, with a particular focus on amorphous polymers. The techniques and algorithms used…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

We extend kinematic flow to momentum-integrated loop-level cosmological correlators, focusing on banana loops of conformally coupled scalars in power-law cosmologies and, in de Sitter, on arbitrary mixtures of massless and conformally…

Flow Matching (FM) is an effective framework for training a model to learn a vector field that transports samples from a source distribution to a target distribution. To train the model, early FM methods use random couplings, which often…

We present the graph-based molecule software Molassembler for building organic and inorganic molecules. Molassembler provides algorithms for the construction of molecules built from any set of elements from the periodic table. In…

Finding a suitable layout represents a crucial task for diverse applications in graphic design. Motivated by simpler and smoother sampling trajectories, we explore the use of Flow Matching as an alternative to current diffusion-based layout…

We present a new way to construct analytical solutions for flow in complex microfluidic channel networks, as well as planar disordered media. Using a combination of Schwarz-Christoffel maps and segmentation techniques inspired by integrated…

Given datasets from multiple domains, a key challenge is to efficiently exploit these data sources for modeling a target domain. Variants of this problem have been studied in many contexts, such as cross-domain translation and domain…

Flow Matching has recently gained attention in generative modeling as a simple and flexible alternative to diffusion models. While existing statistical guarantees adapt tools from the analysis of diffusion models, we take a different…

MFC is an open-source tool for solving multi-component, multi-phase, and bubbly compressible flows. It is capable of efficiently solving a wide range of flows, including droplet atomization, shock-bubble interaction, and gas bubble…

Smart meter data is the foundation for planning and operating the distribution network. Unfortunately, such data are not always available due to privacy regulations. Meanwhile, the collected data may be corrupted due to sensor or…