相关论文: FLOWR: Flow Matching for Structure-Aware De Novo, …

We present FLOWR.root, an SE(3)-equivariant flow-matching model for pocket-aware 3D ligand generation with joint potency and binding affinity prediction and confidence estimation. The model supports de novo generation, interaction- and…

Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…

Powerful generative AI models of protein-ligand structure have recently been proposed, but few of these methods support both flexible protein-ligand docking and affinity estimation. Of those that do, none can directly model multiple binding…

We introduce Flower, a solver for linear inverse problems. It leverages a pre-trained flow model to produce reconstructions that are consistent with the observed measurements. Flower operates through an iterative procedure over three steps:…

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…

The generation of ligands that both are tailored to a given protein pocket and exhibit a range of desired chemical properties is a major challenge in structure-based drug design. Here, we propose an in-silico approach for the $\textit{de…

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…

Current feed-forward 3D/4D reconstruction systems rely on dense geometry and pose supervision -- expensive to obtain at scale and particularly scarce for dynamic real-world scenes. We present Flow3r, a framework that augments visual…

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,…

Deep generative models provide a promising approach to de novo 3D peptide design. Most of them jointly model the distributions of peptide's position, orientation, and conformation, attempting to simultaneously converge to the target pocket.…

FPGAs have found their way into data centers as accelerator cards, making reconfigurable computing more accessible for high-performance applications. At the same time, new high-level synthesis compilers like Xilinx Vitis and runtime…

Flow-based latent generative models such as Stable Diffusion 3 are able to generate images with remarkable quality, even enabling photorealistic text-to-image generation. Their impressive performance suggests that these models should also…

Many generative applications, such as synthesis-based 3D molecular design, involve constructing compositional objects with continuous features. Here, we introduce Compositional Generative Flows (CGFlow), a novel framework that extends flow…

Accurate polyp segmentation remains challenging due to irregular lesion morphologies, ambiguous boundaries, and heterogeneous imaging conditions. While U-Net variants excel at local feature fusion, they often lack explicit mechanisms to…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Fragment-based drug design is a promising strategy leveraging the binding of small chemical moieties that can efficiently guide drug discovery. The initial step of fragment identification remains challenging, as fragments often bind weakly…

Designing ligand-binding proteins, such as enzymes and biosensors, is essential in bioengineering and protein biology. One critical step in this process involves designing protein pockets, the protein interface binding with the ligand.…

A generative model capable of sampling realistic molecules with desired properties could accelerate chemical discovery across a wide range of applications. Toward this goal, significant effort has focused on developing models that jointly…

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,…

Morphing is a long-standing problem in vision and computer graphics, requiring a time-dependent warping for feature alignment and a blending for smooth interpolation. Recently, multilayer perceptrons (MLPs) have been explored as implicit…