相关论文: A neural network machine-learning approach for cha…

Accurate prediction of hydrogen sorption in fine-grained geological materials is essential for evaluating underground hydrogen storage capacity, assessing caprock integrity, and characterizing hydrogen migration in subsurface energy…

Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…

We present a general framework for modeling power magnetic materials characteristics using deep neural networks. Magnetic materials represented by multidimensional characteristics (that mimic measurements) are used to train the neural…

Meta-learning has been proposed as a framework to address the challenging few-shot learning setting. The key idea is to leverage a large number of similar few-shot tasks in order to learn how to adapt a base-learner to a new task for which…

This paper presents the results of developing a multi-layer Neural Network (NN) to represent diesel engine emissions and integrating this NN into control design. Firstly, a NN is trained and validated to simultaneously predict oxides of…

RNA function crucially depends on its structure. Thermodynamic models currently used for secondary structure prediction rely on computing the partition function of folding ensembles, and can thus estimate minimum free-energy structures and…

Compressing deep neural network (DNN) models becomes a very important and necessary technique for real-world applications, such as deploying those models on mobile devices. Knowledge distillation is one of the most popular methods for model…

We investigate the disordered spin-$\frac12$Heisenberg model in two dimensions and employ tree tensor networks (TTNs) with a physics-informed structural optimization of the tree layout, to simulate dynamics in the many-body localization…

Deep neural networks (DNN) have achieved remarkable success in various fields, including computer vision and natural language processing. However, training an effective DNN model still poses challenges. This paper aims to propose a method…

The adoption of machine learning in materials science has rapidly transformed materials property prediction. Hurdles limiting full capitalization of recent advancements in machine learning include the limited development of methods to learn…

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…

Recently, methods have been developed to accurately predict the testing performance of a Deep Neural Network (DNN) on a particular task, given statistics of its underlying topological structure. However, further leveraging this newly found…

We address the problem of predicting the correctness of the student's response on the next exam question based on their previous interactions in the course of their learning and evaluation process. We model the student performance as a…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

Recent work has highlighted the complex influence training hyperparameters, e.g., the number of training epochs, can have on the prunability of machine learning models. Perhaps surprisingly, a systematic approach to predict precisely how…

In this project, we present a deep neural network (DNN)-based biophysics model that uses multi-scale and uniform topological and electrostatic features to predict protein properties, such as Coulomb energies or solvation energies. The…

We combine density-functional tight-binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecular properties. The DTNN is used to learn a…

Predicting links in sparse, continuously evolving networks is a central challenge in network science. Conventional heuristic methods and deep learning models, including Graph Neural Networks (GNNs), are typically designed for static graphs…

Originating in quantum physics, tensor networks (TNs) have been widely adopted as exponential machines and parameter decomposers for recognition tasks. Typical TN models, such as Matrix Product States (MPS), have not yet achieved successful…

This paper gives an overview on how to develop a dense and deep neural network for making a time series prediction. First, the history and cornerstones in Artificial Intelligence and Machine Learning will be presented. After a short…