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Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…
Simulating complex physical systems often involves solving partial differential equations (PDEs) with some closures due to the presence of multi-scale physics that cannot be fully resolved. Therefore, reliable and accurate closure models…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
This paper introduces a new generative deep learning network for human motion synthesis and control. Our key idea is to combine recurrent neural networks (RNNs) and adversarial training for human motion modeling. We first describe an…
Adversarial training can improve the robustness of neural networks. Previous methods focus on a single adversarial training strategy and do not consider the model property trained by different strategies. By revisiting the previous methods,…
Generative Adversarial Networks (GAN) have shown great promise in tasks like synthetic image generation, image inpainting, style transfer, and anomaly detection. However, generating discrete data is a challenge. This work presents an…
Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery.…
One essential goal of constructing coarse-grained molecular dynamics (CGMD) models is to accurately predict non-equilibrium processes beyond the atomistic scale. While a CG model can be constructed by projecting the full dynamics onto a set…
Generative adversarial networks (GANs) are designed with the help of min-max optimization problems that are solved with stochastic gradient-type algorithms which are known to be non-robust. In this work we revisit a non-adversarial method…
This article proposes a method for mathematical modeling of human movements related to patient exercise episodes performed during physical therapy sessions by using artificial neural networks. The generative adversarial network structure is…
Recently, researchers have proposed many deep generative models, including generative adversarial networks(GANs) and denoising diffusion models. Although significant breakthroughs have been made and empirical success has been achieved with…
We propose a distributed approach to train deep convolutional generative adversarial neural network (DC-CGANs) models. Our method reduces the imbalance between generator and discriminator by partitioning the training data according to data…
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…
Adversarial training, in which a network is trained on adversarial examples, is one of the few defenses against adversarial attacks that withstands strong attacks. Unfortunately, the high cost of generating strong adversarial examples makes…
Conditional generative adversarial networks (cGANs) have demonstrated remarkable success due to their class-wise controllability and superior quality for complex generation tasks. Typical cGANs solve the joint distribution matching problem…
We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…
Adversarial training is a standard defense against malicious input perturbations in security-critical machine-learning systems. Its main burden is structural: before every parameter update, the current model must first be attacked to find a…
Deep Convolution Neural Networks (CNNs) can easily be fooled by subtle, imperceptible changes to the input images. To address this vulnerability, adversarial training creates perturbation patterns and includes them in the training set to…
Adversarial training is an effective learning technique to improve the robustness of deep neural networks. In this study, the influence of adversarial training on deep learning models in terms of fairness, robustness, and generalization is…
In this paper, we introduce a novel neural network training framework that increases model's adversarial robustness to adversarial attacks while maintaining high clean accuracy by combining contrastive learning (CL) with adversarial…