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Machine Learning at the Atomic Scale

Publications associées (29)

Random matrix methods for high-dimensional machine learning models

In the rapidly evolving landscape of machine learning research, neural networks stand out with their ever-expanding number of parameters and reliance on increasingly large datasets. The financial cost and computational resources required for the training p ...

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Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

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Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

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Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

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Topics in statistical physics of high-dimensional machine learning

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In the past few years, Machine Learning (ML) techniques have ushered in a paradigm shift, allowing the harnessing of ever more abundant sources of data to automate complex tasks. The technical workhorse behind these important breakthroughs arguably lies in ...

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Boosting likelihood learning with event reweighting

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Extracting maximal information from experimental data requires access to the likelihood function, which however is never directly available for complex experiments like those performed at high energy colliders. Theoretical predictions are obtained in this ...

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On the Generalization of Stochastic Gradient Descent with Momentum

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While momentum-based accelerated variants of stochastic gradient descent (SGD) are widely used when training machine learning models, there is little theoretical understanding on the generalization error of such methods. In this work, we first show that th ...

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CloudProphet: A Machine Learning-Based Performance Prediction for Public Clouds

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Computing servers have played a key role in developing and processing emerging compute-intensive applications in recent years. Consolidating multiple virtual machines (VMs) inside one server to run various applications introduces severe competence for limi ...

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Robust machine learning for neuroscientific inference

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Modern neuroscience research is generating increasingly large datasets, from recording thousands of neurons over long timescales to behavioral recordings of animals spanning weeks, months, or even years. Despite a great variety in recording setups and expe ...

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Meta-learning to address diverse Earth observation problems across resolutions

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Earth scientists study a variety of problems with remote sensing data, but they most often consider them in isolation from each other, which limits information flows across disciplines. In this work, we present METEOR, a meta-learning methodology for Earth ...

Springernature2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

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Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

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Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

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Partial discharge localization in power transformer tanks using machine learning methods

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Poisoning attacks compromise the training data utilized to train machine learning (ML) models, diminishing their overall performance, manipulating predictions on specific test samples, and implanting backdoors. This article thoughtfully explores these atta ...

Ieee Computer Soc2024

Understanding generalization and robustness in modern deep learning

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Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

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In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

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Digital Twins of Stone Masonry Buildings for Damage Assessment

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A range of behavioral and contextual factors, including eating and drinking behavior, mood, social context, and other daily activities, can significantly impact an individual's quality of life and overall well-being. Therefore, inferring everyday life aspe ...

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On distributional autoregression and iterated transportation

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Wiley2024

DBFS: Dynamic Bitwidth-Frequency Scaling for Efficient Software-defined SIMD

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Machine learning algorithms such as Convolutional Neural Networks (CNNs) are characterized by high robustness towards quantization, supporting small-bitwidth fixed-point arithmetic at inference time with little to no degradation in accuracy. In turn, small ...

IEEE2024