Related papers: Target-Guided Bayesian Flow Networks for Quantitat…

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to apply directly to geometry generation applications due to the…

Recent deep learning approaches seek to automate CAD creation by representing a model as a sequence of discrete commands and parameters, and then generating them using autoregressive models or continuous diffusion operating in Euclidean…

Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forward-noising, and many flow-matching methods start from…

Turbulent flows have historically presented formidable challenges to predictive computational modeling. Traditional numerical simulations often require vast computational resources, making them infeasible for numerous engineering…

Deep generative models for engineering design often require substantial computational cost, large training datasets, and extensive retraining when design requirements or datasets change, limiting their applicability in real-world…

Given an unconditional generative model and a predictor for a target property (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. As a highly…

This paper introduces Bayesian Flow Networks (BFNs), a new class of generative model in which the parameters of a set of independent distributions are modified with Bayesian inference in the light of noisy data samples, then passed as input…

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown early promise in modeling crystal distribution. More…

In this work, we introduce ChemBFN, a language model that handles chemistry tasks based on Bayesian flow networks working on discrete data. A new accuracy schedule is proposed to improve the sampling quality by significantly reducing the…

Designing mRNA sequences is a major challenge in developing next-generation therapeutics, since it involves exploring a vast space of possible nucleotide combinations while optimizing sequence properties like stability, translation…

Bayesian filtering for high-dimensional nonlinear stochastic dynamical systems is a fundamental yet challenging problem in many fields of science and engineering. Existing methods face significant obstacles: Gaussian-based filters struggle…

Flow-based generative models, such as diffusion models and flow matching models, have achieved remarkable success in learning complex data distributions. However, a critical gap remains for their deployment in safety-critical domains: the…

Generating novel molecules with higher properties than the training space, namely the out-of-distribution generation, is important for de novo drug design. However, it is not easy for distribution learning-based models, for example…

Deep generative models (DGMs) and their conditional counterparts provide a powerful ability for general-purpose generative modeling of data distributions. However, it remains challenging for existing methods to address advanced conditional…

This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…

Diffusion and flow matching models have recently emerged as promising approaches for peptide binder design. Despite their progress, these models still face two major challenges. First, categorical sampling of discrete residue types…

We present a generative AI algorithm for addressing the pressing task of fast, accurate, and robust statistical computation of three-dimensional turbulent fluid flows. Our algorithm, termed as GenCFD, is based on an end-to-end conditional…

Trajectory prediction and generation are crucial for autonomous robots in dynamic environments. While prior research has typically focused on either prediction or generation, our approach unifies these tasks to provide a versatile framework…

Video frame prediction remains a fundamental challenge in computer vision with direct implications for autonomous systems, video compression, and media synthesis. We present FG-DFPN, a novel architecture that harnesses the synergy between…

The recent deep generative models for static graphs that are now being actively developed have achieved significant success in areas such as molecule design. However, many real-world problems involve temporal graphs whose topology and…