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The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Modern deep models are trained on large real-world datasets, where data quality varies and redundancy is common. Data-centric approaches such as dataset pruning have shown promise in improving training efficiency and model performance.…
Machine Learning algorithms based on Brain-inspired Hyperdimensional(HD) computing imitate cognition by exploiting statistical properties of high-dimensional vector spaces. It is a promising solution for achieving high energy efficiency in…
Hyperparameter selection in continual learning scenarios is a challenging and underexplored aspect, especially in practical non-stationary environments. Traditional approaches, such as grid searches with held-out validation data from all…
Fairness in machine learning has attracted increasing attention in recent years. The fairness methods improving algorithmic fairness for in-distribution data may not perform well under distribution shifts. In this paper, we first…
Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
Deep Learning is evolving fast and integrates into various domains. Finance is a challenging field for deep learning, especially in the case of interpretable artificial intelligence (AI). Although classical approaches perform very well with…
Convolutional neural networks (CNN) are increasingly used in many areas of computer vision. They are particularly attractive because of their ability to "absorb" great quantities of labeled data through millions of parameters. However, as…
Gating mechanisms have emerged as an effective strategy integrated into model designs beyond recurrent neural networks for addressing long-range dependency problems. In a broad understanding, it provides adaptive control over the…
Feature Learning aims to extract relevant information contained in data sets in an automated fashion. It is driving force behind the current deep learning trend, a set of methods that have had widespread empirical success. What is lacking…
Deep learning is an effective approach to solving image recognition problems. People draw intuitive conclusions from trading charts; this study uses the characteristics of deep learning to train computers in imitating this kind of intuition…
Portfolio management remains a crucial challenge in finance, with traditional methods often falling short in complex and volatile market environments. While deep reinforcement approaches have shown promise, they still face limitations in…
Given a time series vector, how can we efficiently compute a specified part of Fourier coefficients? Fast Fourier transform (FFT) is a widely used algorithm that computes the discrete Fourier transform in many machine learning applications.…
Deep neural networks (DNNs) have become ubiquitous thanks to their remarkable ability to model complex patterns across various domains such as computer vision, speech recognition, robotics, etc. While large DNN models are often more…
Because of the theoretical challenges posed by the Efficient Market Hypothesis to technical analysis, the effectiveness of technical indicators in high-frequency trading remains inadequately explored, particularly at the minute-level…
Predicting the motion of multiple traffic participants has always been one of the most challenging tasks in autonomous driving. The recently proposed occupancy flow field prediction method has shown to be a more effective and scalable…
Detecting and visualizing what are the most relevant changes in an evolving network is an open challenge in several domains. We present a fast algorithm that filters subsets of the strongest nodes and edges representing an evolving weighted…
Feature selection is crucial for pinpointing relevant features in high-dimensional datasets, mitigating the 'curse of dimensionality,' and enhancing machine learning performance. Traditional feature selection methods for classification use…
Data normalization is one of the most important preprocessing steps when building a machine learning model, especially when the model of interest is a deep neural network. This is because deep neural network optimized with stochastic…