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

Learning a disentangled, interpretable, and structured latent representation in 3D generative models of faces and bodies is still an open problem. The problem is particularly acute when control over identity features is required. In this…

Density estimation, compression and data generation are crucial tasks in artificial intelligence. Variational Auto-Encoders (VAEs) constitute a single framework to achieve these goals. Here, we present a novel class of generative models,…

Self-supervised learning has attracted increasing attention as it learns data-driven representation from data without annotations. Vision transformer-based autoencoder (ViT-AE) by He et al. (2021) is a recent self-supervised learning…

Molecular representation learning lays the foundation for drug discovery. However, existing methods suffer from poor out-of-distribution (OOD) generalization, particularly when data for training and testing originate from different…

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

Deep generative chemistry models emerge as powerful tools to expedite drug discovery. However, the immense size and complexity of the structural space of all possible drug-like molecules pose significant obstacles, which could be overcome…

This study presents Latent Diffusion Autoencoder (LDAE), a novel encoder-decoder diffusion-based framework for efficient and meaningful unsupervised learning in medical imaging, focusing on Alzheimer disease (AD) using brain MR from the…

Often the analysis of time-dependent chemical and biophysical systems produces high-dimensional time-series data for which it can be difficult to interpret which individual features are most salient. While recent work from our group and…

Deep learning methods have permeated into the research area of computer-aided drug design. The deep learning generative model and classical algorithm can be simultaneously used for three-dimensional (3D) drug design in the 3D pocket of the…

We introduce a novel learning-based method for encoding and manipulating 3D surface meshes. Our method is specifically designed to create an interpretable embedding space for deformable shape collections. Unlike previous 3D mesh…

Regularized autoencoders learn the latent codes, a structure with the regularization under the distribution, which enables them the capability to infer the latent codes given observations and generate new samples given the codes. However,…

Achieving precise semantic control over the latent spaces of Variational AutoEncoders (VAEs) holds significant value for downstream tasks in NLP as the underlying generative mechanisms could be better localised, explained and improved upon.…

Recent 3D content generation pipelines commonly employ Variational Autoencoders (VAEs) to encode shapes into compact latent representations for diffusion-based generation. However, the widely adopted uniform point sampling strategy in Shape…

Variational Autoencoders (VAEs) are a powerful framework for learning latent representations of reduced dimensionality, while Neural ODEs excel in learning transient system dynamics. This work combines the strengths of both to generate fast…

Unsupervised representation learning holds the promise of exploiting large amounts of unlabeled data to learn general representations. A promising technique for unsupervised learning is the framework of Variational Auto-encoders (VAEs).…

This work introduces a diffusion model for molecule generation in 3D that is equivariant to Euclidean transformations. Our E(3) Equivariant Diffusion Model (EDM) learns to denoise a diffusion process with an equivariant network that jointly…

Variant effect predictors (VEPs) aim to assess the functional impact of protein variants, traditionally relying on multiple sequence alignments (MSAs). This approach assumes that naturally occurring variants are fit, an assumption…

Variational autoencoders (VAEs) typically encode images into a compact latent space, reducing computational cost but introducing an optimization dilemma: a higher-dimensional latent space improves reconstruction fidelity but often hampers…

Deep learning, even if it is very successful nowadays, traditionally needs very large amounts of labeled data to perform excellent on the classification task. In an attempt to solve this problem, the one-shot learning paradigm, which makes…

Generating high-fidelity 3D contents remains a fundamental challenge due to the complexity of representing arbitrary topologies-such as open surfaces and intricate internal structures-while preserving geometric details. Prevailing methods…