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Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Chemical Physics · Physics 2021-10-07 Bernard Mazouin , Alexandre Alain Schöpfer , O. Anatole von Lilienfeld

Here, we propose a novel method for representation of general spin systems using Restricted Boltzmann Machine with Softmax Regression (SRBM) that follows the probability distribution of the training data. SRBM training is performed using…

Disordered Systems and Neural Networks · Physics 2023-04-25 Abhiroop Lahiri , Shazia Janwari , Swapan K Pati

How to manage various data in a unified way is a significant research topic in the field of databases. To address this problem, researchers have proposed multi-model databases to support multiple data models in a uniform platform with a…

Databases · Computer Science 2021-09-02 Gongsheng Yuan , Jiaheng Lu , Shuxun Zhang , Zhengtong Yan

Effectively leveraging large, previously collected datasets in reinforcement learning (RL) is a key challenge for large-scale real-world applications. Offline RL algorithms promise to learn effective policies from previously-collected,…

Machine Learning · Computer Science 2020-08-20 Aviral Kumar , Aurick Zhou , George Tucker , Sergey Levine

Quantum Transfer Learning (QTL) recently gained popularity as a hybrid quantum-classical approach for image classification tasks by efficiently combining the feature extraction capabilities of large Convolutional Neural Networks with the…

Linear mixed models (LMMs) are used extensively to model dependecies of observations in linear regression and are used extensively in many application areas. Parameter estimation for LMMs can be computationally prohibitive on big data.…

Machine Learning · Statistics 2019-03-08 Zilong Tan , Kimberly Roche , Xiang Zhou , Sayan Mukherjee

Concept Bottleneck Models (CBMs) have been proposed as a compromise between white-box and black-box models, aiming to achieve interpretability without sacrificing accuracy. The standard training procedure for CBMs is to predefine a…

Machine Learning · Computer Science 2025-12-05 Jean Feng , Avni Kothari , Luke Zier , Chandan Singh , Yan Shuo Tan

In this paper, we investigate the feature encoding process in a prototypical energy-based generative model, the Restricted Boltzmann Machine (RBM). We start with an analytical investigation using simplified architectures and data…

Machine Learning · Computer Science 2025-02-11 Dimitrios Bachtis , Giulio Biroli , Aurélien Decelle , Beatriz Seoane

We develop a machine learning method to construct accurate ground-state wave functions of strongly interacting and entangled quantum spin as well as fermionic models on lattices. A restricted Boltzmann machine algorithm in the form of an…

Strongly Correlated Electrons · Physics 2017-11-30 Yusuke Nomura , Andrew S. Darmawan , Youhei Yamaji , Masatoshi Imada

Quantile regression (QR) can be used to describe the comprehensive relationship between a response and predictors. Prior domain knowledge and assumptions in application are usually formulated as constraints of parameters to improve the…

Computation · Statistics 2023-05-15 Yongxin Liu , Peng Zeng

Understanding the dynamics of a system is important in many scientific and engineering domains. This problem can be approached by learning state transition rules from observations using machine learning techniques. Such observed time-series…

Machine Learning · Computer Science 2022-12-08 Koji Watanabe , Katsumi Inoue

We propose an extension of the Restricted Boltzmann Machine (RBM) that allows the joint shape and appearance of foreground objects in cluttered images to be modeled independently of the background. We present a learning scheme that learns…

Machine Learning · Computer Science 2011-07-20 Nicolas Heess , Nicolas Le Roux , John Winn

Deploying neural networks on the edge has become increasingly important as deep learning is being applied in an increasing amount of applications. At the edge computing hardware typically has limited resources disallowing to run neural…

Machine Learning · Computer Science 2025-09-15 Quinten Van Baelen , Peter Karsmakers

This work analyzes centered binary Restricted Boltzmann Machines (RBMs) and binary Deep Boltzmann Machines (DBMs), where centering is done by subtracting offset values from visible and hidden variables. We show analytically that (i)…

Machine Learning · Statistics 2017-02-08 Jan Melchior , Asja Fischer , Laurenz Wiskott

The modeling of bio-molecular system across molecular scales remains a central challenge in scientific research. Large language models (LLMs) are increasingly applied to bio-molecular discovery, yet systematic evaluation across multi-scale…

Machine Learning · Computer Science 2026-04-07 Yaxin Xu , Yue Zhou , Tianyu Zhao , Fengwei An , Zhixiang Ren

Deep learning has attracted great attention recently and yielded the state of the art performance in dimension reduction and classification problems. However, it cannot effectively handle the structured output prediction, e.g. sequential…

Machine Learning · Computer Science 2015-05-05 Gang Chen , Ran Xu , Sargur Srihari

Quantum Machine Learning (QML) offers tremendous potential but is currently limited by the availability of qubits. We introduce an innovative approach that utilizes pre-trained neural networks to enhance Variational Quantum Circuits (VQC).…

Machine Learning · Computer Science 2024-11-14 Jun Qi , Chao-Han Yang , Samuel Yen-Chi Chen , Pin-Yu Chen , Hector Zenil , Jesper Tegner

We show that Restricted Boltzmann Machines (RBMs) provide a flexible generative framework for modeling spin configurations in disordered yet strongly correlated phases of frustrated magnets. As a benchmark, we first demonstrate that an RBM…

Strongly Correlated Electrons · Physics 2026-02-19 Ho Jang , Jackson C. Glass , Gia-Wei Chern

Recent advances in artificial intelligence have relied heavily on increasingly large neural networks, raising concerns about their computational and environmental costs. This paper investigates whether simpler, sparser networks can maintain…

Machine Learning · Computer Science 2025-11-04 C. Díaz-Faloh , R. Mulet

Robustness studies of black-box models is recognized as a necessary task for numerical models based on structural equations and predictive models learned from data. These studies must assess the model's robustness to possible…

Optimization and Control · Mathematics 2022-09-26 Marouane Il Idrissi , Nicolas Bousquet , Fabrice Gamboa , Bertrand Iooss , Jean-Michel Loubes
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