相关论文: Manipulating 3D Molecules in a Fixed-Dimensional E…

Generative modeling and self-supervised learning have in recent years made great strides towards learning from data in a completely unsupervised way. There is still however an open area of investigation into guiding a neural network to…

Recently, self-supervised pre-training has advanced Vision Transformers on various tasks w.r.t. different data modalities, e.g., image and 3D point cloud data. In this paper, we explore this learning paradigm for 3D mesh data analysis based…

Molecule inverse folding has been a long-standing challenge in chemistry and biology, with the potential to revolutionize drug discovery and material science. Despite specified models have been proposed for different small- or…

Variational autoencoders (VAEs) are widely used deep generative models capable of learning unsupervised latent representations of data. Such representations are often difficult to interpret or control. We consider the problem of…

Approximating distributions over complicated manifolds, such as natural images, are conceptually attractive. The deep latent variable model, trained using variational autoencoders and generative adversarial networks, is now a key technique…

Variational autoencoders (VAE) represent a popular, flexible form of deep generative model that can be stochastically fit to samples from a given random process using an information-theoretic variational bound on the true underlying…

Objective: Model based deep learning (MBDL) has been challenging to apply to the reconstruction of 3D non-Cartesian MRI acquisitions due to extreme GPU memory demand (>250 GB using traditional backpropagation) primarily because the entire…

Deep learning has gained significant attention in medical image segmentation. However, the limited availability of annotated training data presents a challenge to achieving accurate results. In efforts to overcome this challenge, data…

Separating shared and independent features is crucial for multi-phase contrast-enhanced (CE) MRI synthesis. However, existing methods use deep autoencoder generators with low parameter efficiency and lack interpretable training strategies.…

High-dimensional clinical data have become invaluable resources for genetic studies, due to their accessibility in biobank-scale datasets and the development of high performance modeling techniques especially using deep learning. Recent…

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either…

Semi-supervised learning is attracting increasing attention due to the fact that datasets of many domains lack enough labeled data. Variational Auto-Encoder (VAE), in particular, has demonstrated the benefits of semi-supervised learning.…

Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular…

The ability of deep learning methods to perform classification and regression tasks relies heavily on their capacity to uncover manifolds in high-dimensional data spaces and project them into low-dimensional representation spaces. In this…

Machine Learning Interatomic Potentials (MLIPs) have successfully demonstrated scaling behavior, i.e. the power-law improvement in training performance, however the emergence of novel capabilities at scale remains unexplored. We have…

Generative models have emerged as powerful tools in medical imaging, enabling tasks such as segmentation, anomaly detection, and high-quality synthetic data generation. These models typically rely on learning meaningful latent…

Learning a robust video Variational Autoencoder (VAE) is essential for reducing video redundancy and facilitating efficient video generation. Directly applying image VAEs to individual frames in isolation can result in temporal…

We develop data-driven methods incorporating geometric and topological information to learn parsimonious representations of nonlinear dynamics from observations. The approaches learn nonlinear state-space models of the dynamics for general…

Masked Autoencoders (MAEs) have been shown to be effective in pre-training Vision Transformers (ViTs) for natural and medical image analysis problems. By reconstructing missing pixel/voxel information in visible patches, a ViT encoder can…

Advances in latent diffusion models (LDMs) have revolutionized high-resolution image generation, but the design space of the autoencoder that is central to these systems remains underexplored. In this paper, we introduce LiteVAE, a new…