Related papers: Deep Coarse-grained Potentials via Relative Entrop…

Deep Convolutional Neural Networks~(CNNs) offer remarkable performance of classifications and regressions in many high-dimensional problems and have been widely utilized in real-word cognitive applications. However, high computational cost…

Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…

Coarse graining (CG) enables the investigation of molecular properties for larger systems and at longer timescales than the ones attainable at the atomistic resolution. Machine learning techniques have been recently proposed to learn CG…

Gradient descent (GD) methods for the training of artificial neural networks (ANNs) belong nowadays to the most heavily employed computational schemes in the digital world. Despite the compelling success of such methods, it remains an open…

We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributions. The scheme, called Deep Coarse-Grained Potential…

Deep Neural Networks (DNNs) are widely used for their ability to effectively approximate large classes of functions. This flexibility, however, makes the strict enforcement of constraints on DNNs an open problem. Here we present a framework…

Neural Networks (NNs) are vulnerable to adversarial examples. Such inputs differ only slightly from their benign counterparts yet provoke misclassifications of the attacked NNs. The required perturbations to craft the examples are often…

We present a neural network (NN) potential based on a new set of atomic fingerprints built upon two- and three-body contributions that probe distances and local orientational order respectively. Compared to existing NN potentials, the…

We employ deep neural networks to represent the field derivative of the scale-dependent effective potential in the functional renormalization group (fRG) framework for nonperturbative quantum field theory. By embedding the fRG flow…

Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…

Existing Data Parallel (DP) trainings for deep neural networks (DNNs) often experience limited scalability in speedup due to substantial communication overheads. While Overlapping technique can mitigate such problem by paralleling…

Deep neural networks (DNNs) have demonstrated their great potential in recent years, exceeding the per-formance of human experts in a wide range of applications. Due to their large sizes, however, compressiontechniques such as weight…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

Deep neural network (DNN) deployment has been confined to larger hardware devices due to their expensive computational requirements. This challenge has recently reached another scale with the emergence of large language models (LLMs). In…

Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such…

The intrinsic capability to continuously learn a changing data stream is a desideratum of deep neural networks (DNNs). However, current DNNs suffer from catastrophic forgetting, which interferes with remembering past knowledge. To mitigate…

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…

General circulation models (GCMs) typically have a grid size of 25--200 km. Parametrizations are used to represent diabatic processes such as radiative transfer and cloud microphysics and account for sub-grid-scale motions and variability.…

Estimating quantum entropies and divergences is an important problem in quantum physics, information theory, and machine learning. Quantum neural estimators (QNEs), which utilize a hybrid classical-quantum architecture, have recently…

Highly accurate potential energy surfaces are of key interest for the detailed understanding and predictive modeling of chemical systems. In recent years, several new types of force fields, which are based on machine learning algorithms and…