相关论文: MING: A Functional Approach to Learning Molecular …

Diffusion models, a family of generative models based on deep learning, have become increasingly prominent in cutting-edge machine learning research. With a distinguished performance in generating samples that resemble the observed data,…

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer…

Diffusion models are widely used in applications ranging from image generation to inverse problems. However, training diffusion models typically requires clean ground-truth images, which are unavailable in many applications. We introduce…

Masked image generation (MIG) has demonstrated remarkable efficiency and high-fidelity images by enabling parallel token prediction. Existing methods typically rely solely on the model itself to learn semantic dependencies among visual…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

We introduce deep involutive generative models, a new architecture for deep generative modeling, and use them to define Involutive Neural MCMC, a new approach to fast neural MCMC. An involutive generative model represents a probability…

Generative models such as diffusion models, excel at capturing high-dimensional distributions with diverse input modalities, e.g. robot trajectories, but are less effective at multi-step constraint reasoning. Task and Motion Planning (TAMP)…

We introduce Mediffusion -- a new method for semi-supervised learning with explainable classification based on a joint diffusion model. The medical imaging domain faces unique challenges due to scarce data labelling -- insufficient for…

Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to…

Diffusion models have achieved remarkable success in image and video generation. In this work, we demonstrate that diffusion models can also \textit{generate high-performing neural network parameters}. Our approach is simple, utilizing an…

Diffusion models (DMs) have achieved state-of-the-art results for image synthesis tasks as well as density estimation. Applied in the latent space of a powerful pretrained autoencoder (LDM), their immense computational requirements can be…

The pose-guided person image generation task requires synthesizing photorealistic images of humans in arbitrary poses. The existing approaches use generative adversarial networks that do not necessarily maintain realistic textures or need…

Reaction-diffusion (Turing) systems are fundamental to the formation of spatial patterns in nature and engineering. These systems are governed by a set of non-linear partial differential equations containing parameters that determine the…

The paper introduces a generalization for known probabilistic models such as log-linear and graphical models, called here multiplicative models. These models, that express probabilities via product of parameters are shown to capture…

Data imputation and data generation have important applications for many domains, like healthcare and finance, where incomplete or missing data can hinder accurate analysis and decision-making. Diffusion models have emerged as powerful…

Modeling realistic and interactive multi-agent behavior is critical to autonomous driving and traffic simulation. However, existing diffusion and autoregressive approaches are limited by iterative sampling, sequential decoding, or…

Semantic segmentation is a computer vision task where classification is performed at a pixel level. Due to this, the process of labeling images for semantic segmentation is time-consuming and expensive. To mitigate this cost there has been…

Diffusion models have emerged as powerful generative frameworks by progressively adding noise to data through a forward process and then reversing this process to generate realistic samples. While these models have achieved strong…

Probabilistic generative deep learning for molecular design involves the discovery and design of new molecules and analysis of their structure, properties and activities by probabilistic generative models using the deep learning approach.…

The neural mechanism of memory has a very close relation with the problem of representation in artificial intelligence. In this paper a computational model was proposed to simulate the network of neurons in brain and how they process…