Related papers: Atomistic Structure Learning Algorithm with surrog…

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…

In the recent past, the success of Neural Architecture Search (NAS) has enabled researchers to broadly explore the design space using learning-based methods. Apart from finding better neural network architectures, the idea of automation has…

Convolutional Neural Networks have been used in a variety of image related applications after their rise in popularity due to ImageNet competition. Convolutional Neural Networks have shown remarkable results in applications including face…

Machine learning surrogate models for quantum mechanical simulations has enabled the field to efficiently and accurately study material and molecular systems. Developed models typically rely on a substantial amount of data to make reliable…

A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…

Reinforcement learning (RL) is a goal-oriented learning solution that has proven to be successful for Neural Architecture Search (NAS) on the CIFAR and ImageNet datasets. However, a limitation of this approach is its high computational…

Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…

We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…

We propose a learnable variational model that learns the features and leverages complementary information from both image and measurement domains for image reconstruction. In particular, we introduce a learned alternating minimization…

Understanding and modeling plasma-surface interactions frame a multi-scale as well as multi-physics problem. Scale-bridging machine learning surface surrogate models have been demonstrated to perceive the fundamental atomic fidelity for the…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…

In this work, we develop a neural architecture search algorithm, termed Resbuilder, that develops ResNet architectures from scratch that achieve high accuracy at moderate computational cost. It can also be used to modify existing…

Shape optimization is of great significance in structural engineering, as an efficient geometry leads to better performance of structures. However, the application of gradient-based shape optimization for structural and architectural design…

Deploying Scientific Machine Learning surrogates in industrial CFD workflows requires adapting pretrained models to new vehicle families without large datasets; yet whether geometric representations learned by a geometry encoder transfer to…

This study combines simulated annealing with delta evaluation to solve the joint stratification and sample allocation problem. In this problem, atomic strata are partitioned into mutually exclusive and collectively exhaustive strata. Each…

Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been…

Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…

Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…