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We propose to employ the hierarchical coarse-grained structure in the artificial neural networks explicitly to improve the interpretability without degrading performance. The idea has been applied in two situations. One is a neural network…
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…
Deep learning is a broad set of techniques that uses multiple layers of representation to automatically learn relevant features directly from structured data. Recently, such techniques have yielded record-breaking results on a diverse set…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…
Recent improvements in generative adversarial visual synthesis incorporate real and fake image transformation in a self-supervised setting, leading to increased stability and perceptual fidelity. However, these approaches typically involve…
In recent times, many of the breakthroughs in various vision-related tasks have revolved around improving learning of deep models; these methods have ranged from network architectural improvements such as Residual Networks, to various forms…
Generative Adversarial Networks are becoming a fundamental tool in Machine Learning, in particular in the context of improving the stability of deep neural networks. At the same time, recent advances in Quantum Computing have shown that,…
Generative adversarial nets (GANs) have become a preferred tool for tasks involving complicated distributions. To stabilise the training and reduce the mode collapse of GANs, one of their main variants employs the integral probability…
One of the most significant challenges in statistical signal processing and machine learning is how to obtain a generative model that can produce samples of large-scale data distribution, such as images and speeches. Generative Adversarial…
We introduce Kernel Density Discrimination GAN (KDD GAN), a novel method for generative adversarial learning. KDD GAN formulates the training as a likelihood ratio optimization problem where the data distributions are written explicitly via…
Since its invention, Generative adversarial networks (GANs) have shown outstanding results in many applications. Generative Adversarial Networks are powerful yet, resource-hungry deep-learning models. Their main difference from ordinary…
Quantum Generative Adversarial Networks (QGANs) have emerged as a promising direction in quantum machine learning, combining the strengths of quantum computing and adversarial training to enable efficient and expressive generative modeling.…
In this paper, we propose to equip Generative Adversarial Networks with the ability to produce direct energy estimates for samples.Specifically, we propose a flexible adversarial training framework, and prove this framework not only ensures…
This paper explores the application of kernel learning methods for parameter prediction and evaluation in the Algebraic Multigrid Method (AMG), focusing on several Partial Differential Equation (PDE) problems. AMG is an efficient iterative…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…
Multiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and length scales beyond the molecular level.…
Conditional Gaussian graphical models (cGGM) are a recent reparametrization of the multivariate linear regression model which explicitly exhibits $i)$ the partial covariances between the predictors and the responses, and $ii)$ the partial…
Generative adversarial networks (GANs) have an enormous potential impact on digital content creation, e.g., photo-realistic digital avatars, semantic content editing, and quality enhancement of speech and images. However, the performance of…