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

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

Polymers, macromolecules formed from covalently bonded monomers, underpin countless technologies and are indispensable to modern life. While deep learning is advancing polymer science, existing methods typically represent the whole polymer…

Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…

During the life cycle of bacterial cells the non-mixing of the two ring-shaped daughter genomes is an important prerequisite for the cell division process. Mimicking the environments inside highly crowded biological cells, we study the…

Chip placement plays an important role in physical design. While generative models like diffusion models offer promising learning-based solutions, current methods have the following limitations: they use random synthetic data for…

Cyclic peptides are attractive therapeutic modalities because their closed-ring topology can improve stability and target specificity. However, de novo cyclic peptide design remains challenging for diffusion generators, as macrocyclization…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Diffusion models currently achieve state of the art performance for 3D molecule generation. In this work, we explore the use…

Discovering heterogeneous catalysts tailored for specific reaction intermediates remains a fundamental bottleneck in materials science. While traditional trial-and-error methods and recent generative models have shown promise, they struggle…

Polymer conformation generation is a critical task that enables atomic-level studies of diverse polymer materials. While significant advances have been made in designing conformation generation methods for small molecules and proteins,…

Existing rectified flow models are based on linear trajectories between data and noise distributions. This linearity enforces zero curvature, which can inadvertently force the image generation process through low-probability regions of the…

Segregation patterns of size-bidisperse particle mixtures in a fully-three-dimensional flow produced by alternately rotating a spherical tumbler about two perpendicular axes are studied over a range of particle sizes and volume ratios using…

Diffusion and flow matching approaches to generative modeling have shown promise in domains where the state space is continuous, such as image generation or protein folding & design, and discrete, exemplified by diffusion large language…

We develop a block-structured solver for high-fidelity simulation of flows in complex geometries, based on overlapping (Chimera) meshes. The key components of the algorithm are a baseline dissipation-free central discretization and…

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly…

Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness. In this work, we introduce a new type…

Achieving high code reuse in physical design flows is challenging but increasingly necessary to build complex systems. Unfortunately, existing approaches based on parameterized Tcl generators support very limited reuse and struggle to…

Flow matching models have emerged as a powerful method for generative modeling on domains like images or videos, and even on irregular or unstructured data like 3D point clouds or even protein structures. These models are commonly trained…

We apply for the first time the Flow Matching method to the problem of phase-space sampling for event generation in high-energy collider physics. By training the model to remap the random numbers used to generate the momenta and helicities…

Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting…

We introduce FLOWR, a novel structure-based framework for the generation and optimization of three-dimensional ligands. FLOWR integrates continuous and categorical flow matching with equivariant optimal transport, enhanced by an efficient…