相关论文: Low-Scaling Algorithm for Nudged Elastic Band Calc…

Recurrent neural networks (RNNs) have been widely adopted in temporal sequence analysis, where realtime performance is often in demand. However, RNNs suffer from heavy computational workload as the model often comes with large weight…

Normative modeling has recently been proposed as an alternative for the case-control approach in modeling heterogeneity within clinical cohorts. Normative modeling is based on single-output Gaussian process regression that provides coherent…

Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…

Recent work has established an empirically successful framework for adapting learning rates for stochastic gradient descent (SGD). This effectively removes all needs for tuning, while automatically reducing learning rates over time on…

It is often of interest to estimate regression functions non-parametrically. Penalized regression (PR) is one statistically-effective, well-studied solution to this problem. Unfortunately, in many cases, finding exact solutions to PR…

Quantum mechanical methods like Density Functional Theory (DFT) are used with great success alongside efficient search algorithms for studying kinetics of reactive systems. However, DFT is prohibitively expensive for large scale…

An estimation problem of fundamental interest is that of phase synchronization, in which the goal is to recover a collection of phases using noisy measurements of relative phases. It is known that in the Gaussian noise setting, the maximum…

Gaussian process regression (GPR) has been a well-known machine learning method for various applications such as uncertainty quantifications (UQ). However, GPR is inherently a data-driven method, which requires sufficiently large dataset.…

Current simulation of metal forging processes use advanced finite element methods. Such methods consist of solving mathematical equations, which takes a significant amount of time for the simulation to complete. Computational time can be…

Efficient algorithms for the calculation of minimum energy paths of magnetic transitions are implemented within the geodesic nudged elastic band (GNEB) approach. While an objective function is not available for GNEB and a traditional line…

This article proposes a weighted-variational model as an approximated surrogate model to lessen numerical complexity and lower the execution times of brittle fracture simulations. Consequently, Monte Carlo studies of brittle fractures…

Gaussian process (GP) surrogates are the default tool for emulating expensive computer experiments, but cubic cost, stationarity assumptions, and Gaussian predictive distributions limit their reach. We propose Generative Bayesian…

Stochastic Gradient Descent (SGD), a widely used optimization algorithm in deep learning, is often limited to converging to local optima due to the non-convex nature of the problem. Leveraging these local optima to improve model performance…

Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…

Weight pruning is a technique to make Deep Neural Network (DNN) inference more computationally efficient by reducing the number of model parameters over the course of training. However, most weight pruning techniques generally does not…

We propose a probabilistic way for reducing the cost of classical projection-based model order reduction methods for parameter-dependent linear equations. A reduced order model is here approximated from its random sketch, which is a set of…

Crystal plasticity models are a powerful tool for predicting the deformation behaviour of polycrystalline materials accounting for the underlying grain morphology and texture. These models typically have a large number of parameters, an…

Gaussian processes (GPs) are powerful non-parametric function estimators. However, their applications are largely limited by the expensive computational cost of the inference procedures. Existing stochastic or distributed synchronous…

Data characterized by high dimensionality and sparsity are commonly used to describe real-world node interactions. Low-rank representation (LR) can map high-dimensional sparse (HDS) data to low-dimensional feature spaces and infer node…