相关论文: Auto-resolving the atomic structure at van der Waa…

Representing 3D shape is a fundamental problem in artificial intelligence, which has numerous applications within computer vision and graphics. One avenue that has recently begun to be explored is the use of latent representations of…

Generative modeling of 3D shapes has become an important problem due to its relevance to many applications across Computer Vision, Graphics, and VR. In this paper we build upon recently introduced 3D mesh-convolutional Variational…

We demonstrate in this paper that a generative model can be designed to perform classification tasks under challenging settings, including adversarial attacks and input distribution shifts. Specifically, we propose a conditional variational…

Deep generative models like variational autoencoders approximate the intrinsic geometry of high dimensional data manifolds by learning low-dimensional latent-space variables and an embedding function. The geometric properties of these…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Deep generative models come with the promise to learn an explainable representation for visual objects that allows image sampling, synthesis, and selective modification. The main challenge is to learn to properly model the independent…

Disentanglement is a useful property in representation learning which increases the interpretability of generative models such as Variational autoencoders (VAE), Generative Adversarial Models, and their many variants. Typically in such…

Inverse problems and inverse design in multiphase media, i.e., recovering or engineering microstructures to achieve target macroscopic responses, require operating on discrete-valued material fields, rendering the problem non-differentiable…

Low-temperature scanning tunneling microscopy is used to probe, with atomic-scale spatial resolution, the intrinsic luminescence of a van der Waals heterostructure, made of a transition metal dichalcogenide monolayer stacked onto a…

Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…

We study the problem of self-supervised structured representation learning using autoencoders for downstream tasks such as generative modeling. Unlike most methods which rely on matching an arbitrary, relatively unstructured, prior…

This work studies the problem of modeling visual processes by leveraging deep generative architectures for learning linear, Gaussian representations from observed sequences. We propose a joint learning framework, combining a vector…

We propose the Variational Shape Learner (VSL), a generative model that learns the underlying structure of voxelized 3D shapes in an unsupervised fashion. Through the use of skip-connections, our model can successfully learn and infer a…

We introduce a generative learning framework to model high-dimensional parametric systems using gradient guidance and virtual observations. We consider systems described by Partial Differential Equations (PDEs) discretized with structured…

Recently, it has become progressively more evident that classic diagnostic labels are unable to reliably describe the complexity and variability of several clinical phenotypes. This is particularly true for a broad range of neuropsychiatric…

Two-dimensional materials can be combined by placing individual layers on top of each other, so that they are bound only by their van der Waals interaction. The sequence of layers can be chosen arbitrarily, enabling an essentially…

We present a variational autoencoder framework for learning and generating configurations of structured polymer globules from distance matrices. We used coarse-grained molecular dynamics to sample polyethylene structures, which we used as…

By composing graphical models with deep learning architectures, we learn generative models with the strengths of both frameworks. The structured variational autoencoder (SVAE) inherits structure and interpretability from graphical models,…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…