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Coarse-grained (CG) molecular dynamics enables simulations of atomic systems such as biomolecules at timescales inaccessible to all-atom (AA) methods, but existing CG neural potentials trained via force matching capture only the gradient of…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Adversarial training has gained great popularity as one of the most effective defenses for deep neural network and more generally for gradient-based machine learning models against adversarial perturbations on data points. This paper…

We propose gradient adversarial training, an auxiliary deep learning framework applicable to different machine learning problems. In gradient adversarial training, we leverage a prior belief that in many contexts, simultaneous gradient…

Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified models such that long-time simulations of large-scale…

Coarse-grained (CG) force field methods for molecular systems are a crucial tool to simulate large biological macromolecules and are therefore essential for characterisations of biomolecular systems. While state-of-the-art deep learning…

A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…

The computation of dynamical correlators of quantum many-body systems represents an open critical challenge in condensed matter physics. While powerful methodologies have risen in recent years, covering the full parameter space remains…

Machine-learned coarse-grained (CG) potentials are fast, but degrade over time when simulations reach under-sampled bio-molecular conformations, and generating widespread all-atom (AA) data to combat this is computationally infeasible. We…

Adversarial training, in which a network is trained on both adversarial and clean examples, is one of the most trusted defense methods against adversarial attacks. However, there are three major practical difficulties in implementing and…

DL-based automatic modulation classification (AMC) models are highly susceptible to adversarial attacks, where even minimal input perturbations can cause severe misclassifications. While adversarially training an AMC model based on an…

It is known that the inconsistent distribution and representation of different modalities, such as image and text, cause the heterogeneity gap that makes it challenging to correlate such heterogeneous data. Generative adversarial networks…

Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…

The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…

Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used…

Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…

Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and…

We present a novel learning framework that consistently embeds underlying physics while bypassing a significant drawback of most modern, data-driven coarse-grained approaches in the context of molecular dynamics (MD), i.e., the availability…

While existing work in robust deep learning has focused on small pixel-level norm-based perturbations, this may not account for perturbations encountered in several real-world settings. In many such cases although test data might not be…

Despite remarkable achievements in deep learning across various domains, its inherent vulnerability to adversarial examples still remains a critical concern for practical deployment. Adversarial training has emerged as one of the most…