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Learning deep discrete latent presentations offers a promise of better symbolic and summarized abstractions that are more useful to subsequent downstream tasks. Inspired by the seminal Vector Quantized Variational Auto-Encoder (VQ-VAE),…

Disentangled generative models map a latent code vector to a target space, while enforcing that a subset of the learned latent codes are interpretable and associated with distinct properties of the target distribution. Recent advances have…

3D-consistent image generation from a single 2D semantic label is an important and challenging research topic in computer graphics and computer vision. Although some related works have made great progress in this field, most of the existing…

Unsupervised disentanglement of content and transformation is significantly important for analyzing shape-focused scientific image datasets, given their efficacy in solving downstream image-based shape-analyses tasks. The existing relevant…

A complete representation of 3D objects requires characterizing the space of deformations in an interpretable manner, from articulations of a single instance to changes in shape across categories. In this work, we improve on a prior…

Learning representations through deep generative modeling is a powerful approach for dynamical modeling to discover the most simplified and compressed underlying description of the data, to then use it for other tasks such as prediction.…

Finding drug-like compounds with high bioactivity is essential for drug discovery, but the task is complicated by the high cost of chemical synthesis and validation. With their outstanding performance in de novo drug design, deep generative…

Pretraining molecular representations from large unlabeled data is essential for molecular property prediction due to the high cost of obtaining ground-truth labels. While there exist various 2D graph-based molecular pretraining approaches,…

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…

Generative models of 3D molecular structure play a rapidly growing role in the design and simulation of molecules. Diffusion models currently dominate the space of 3D molecule generation, while autoregressive models have trailed behind. In…

Disentangled representation learning finds compact, independent and easy-to-interpret factors of the data. Learning such has been shown to require an inductive bias, which we explicitly encode in a generative model of images. Specifically,…

Sketch-based 3D shape retrieval is a challenging task due to the large domain discrepancy between sketches and 3D shapes. Since existing methods are trained and evaluated on the same categories, they cannot effectively recognize the…

Recent generative adversarial networks (GANs) are able to generate impressive photo-realistic images. However, controllable generation with GANs remains a challenging research problem. Achieving controllable generation requires semantically…

Generative models with both discrete and continuous latent variables are highly motivated by the structure of many real-world data sets. They present, however, subtleties in training often manifesting in the discrete latent being under…

Automating molecular design using deep reinforcement learning (RL) has the potential to greatly accelerate the search for novel materials. Despite recent progress on leveraging graph representations to design molecules, such methods are…

We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here,…

3D generative models have shown significant promise in structure-based drug design (SBDD), particularly in discovering ligands tailored to specific target binding sites. Existing algorithms often focus primarily on ligand-target binding,…

The de novo generation of molecules with targeted properties is crucial in biology, chemistry, and drug discovery. Current generative models are limited to using single property values as conditions, struggling with complex customizations…

In this paper, we propose a new deep learning-based approach for disentangling face identity representations from expressive 3D faces. Given a 3D face, our approach not only extracts a disentangled identity representation but also generates…

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these…