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We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our…

Computing $k$-Nearest Neighbors (KNN) is one of the core kernels used in many machine learning, data mining and scientific computing applications. Although kd-tree based $O(\log n)$ algorithms have been proposed for computing KNN, due to…

Deep neural networks (DNN) have an impressive ability to invert very complex models, i.e. to learn the generative parameters from a model's output. Once trained, the forward pass of a DNN is often much faster than traditional,…

Learning a robust classifier from a few samples remains a key challenge in machine learning. A major thrust of research has been focused on developing $k$-nearest neighbor ($k$-NN) based algorithms combined with metric learning that…

We describe a method to obtain point and dispersion estimates for the energies of jets arising from b quarks produced in proton-proton collisions at an energy of $\sqrt{s} =$ 13 TeV at the CERN LHC. The algorithm is trained on a large…

We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…

Deep neural networks (DNNs) are powerful learning machines that have enabled breakthroughs in several domains. In this work, we introduce a new retrospective loss to improve the training of deep neural network models by utilizing the prior…

This paper presents a novel quantum K-nearest neighbors (QKNN) algorithm, which offers improved performance over the classical k-NN technique by incorporating quantum computing (QC) techniques to enhance classification accuracy,…

Recent medical image reconstruction techniques focus on generating high-quality medical images suitable for clinical use at the lowest possible cost and with the fewest possible adverse effects on patients. Recent works have shown…

We propose a novel deep neural network (DNN) based approximation architecture to learn estimates of measurements. We detail an algorithm that enables training of the DNN. The DNN estimator only uses measurements, if and when they are…

Recent advances in image data processing through machine learning and especially deep neural networks (DNNs) allow for new optimization and performance-enhancement schemes for radiation detectors and imaging hardware through data-endowed…

K-Nearest Neighbours (k-NN) is a popular classification and regression algorithm, yet one of its main limitations is the difficulty in choosing the number of neighbours. We present a Bayesian algorithm to compute the posterior probability…

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…

Big data mining is well known to be an important task for data science, because it can provide useful observations and new knowledge hidden in given large datasets. Proximity-based data analysis is particularly utilized in many real-life…

Deep reinforcement learning is an emerging machine learning approach which can teach a computer to learn from their actions and rewards similar to the way humans learn from experience. It offers many advantages in automating decision…

The increasing usage of Artificial Intelligence (AI) models, especially Deep Neural Networks (DNNs), is increasing the power consumption during training and inference, posing environmental concerns and driving the need for more…

We describe a novel end-to-end approach using Machine Learning to reconstruct the power spectrum of cosmological density perturbations at high redshift from observed quasar spectra. State-of-the-art cosmological simulations of structure…

Monte Carlo simulations of physics processes at particle colliders like the Large Hadron Collider at CERN take up a major fraction of the computational budget. For some simulations, a single data point takes seconds, minutes, or even hours…

Pre-trained models are widely used in fine-tuning downstream tasks with linear classifiers optimized by the cross-entropy loss, which might face robustness and stability problems. These problems can be improved by learning representations…

Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce…