相关论文: Generative Deep Learning Framework for Inverse Des…

The aim of the inverse chemical design is to develop new molecules with given optimized molecular properties or objectives. Recently, generative deep learning (DL) networks are considered as the state-of-the-art in inverse chemical design…

The ability to accurately model random fields plays a critical role in science and engineering for problems involving uncertain, spatially-varying quantities such as heterogeneous material properties and turbulent flows. Deep generative…

Optimization of rotating electrical machines is both time- and computationally expensive. Because of the different parametrization, design optimization is commonly executed separately for each machine technology. In this paper, we present…

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

We propose a variational autoencoder (VAE)-based model for building forward and inverse structure-property linkages, a problem of paramount importance in computational materials science. Our model systematically combines VAE with…

Deep neural networks with discrete latent variables offer the promise of better symbolic reasoning, and learning abstractions that are more useful to new tasks. There has been a surge in interest in discrete latent variable models, however,…

We propose a genetic algorithm powered evolution (GAPE) method to create deep learning solutions for energy and position estimation for reactor antineutrino interactions in the Precision Reactor Oscillation and Spectrum Experiment…

The vector quantization is a widely used method to map continuous representation to discrete space and has important application in tokenization for generative mode, bottlenecking information and many other tasks in machine learning. Vector…

Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

The discovery of novel odorant molecules is key for the fragrance and flavor industries, yet efficiently navigating the vast chemical space to identify structures with desirable olfactory properties remains a significant challenge.…

In recent years, deep generative models have been successfully adopted for various molecular design tasks, particularly in the life and material sciences. A critical challenge for pre-trained generative molecular design (GMD) models is to…

Inverse modeling for the estimation of non-Gaussian hydraulic conductivity fields in subsurface flow and solute transport models remains a challenging problem. This is mainly due to the non-Gaussian property, the non-linear physics, and the…

Graph link prediction has long been a central problem in graph representation learning in both network analysis and generative modeling. Recent progress in deep learning has introduced increasingly sophisticated architectures for capturing…

We propose an algorithm, guided variational autoencoder (Guided-VAE), that is able to learn a controllable generative model by performing latent representation disentanglement learning. The learning objective is achieved by providing…

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…

We introduce a reversible deep learning model for 13C NMR that uses a single conditional invertible neural network for both directions between molecular structures and spectra. The network is built from i-RevNet style bijective blocks, so…

Solving large-scale Generalized Eigenvalue Problems (GEPs) is a fundamental yet computationally prohibitive task in science and engineering. As a promising direction, contour integral (CI) methods, such as the CIRR algorithm, offer an…

The engineering design process often entails optimizing the underlying geometry while simultaneously selecting a suitable material. For a certain class of simple problems, the two are separable where, for example, one can first select an…

Deep convolutional neural networks (CNNs) have proven highly effective for visual recognition, where learning a universal representation from activations of convolutional layer plays a fundamental problem. In this paper, we present Fisher…

Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…