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Machine learning-aided generative molecular design

Publications associées (30)

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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 ...

EPFL2024

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Devis Tuia, Benjamin Alexander Kellenberger, Marc Conrad Russwurm

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

MaskCLR: Attention-Guided Contrastive Learning for Robust Action Representation Learning

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Current transformer-based skeletal action recognition models tend to focus on a limited set of joints and low-level motion patterns to predict action classes. This results in significant performance degradation under small skeleton perturbations or changin ...

2024

The Current State of the OBI DICT Project: A Bilingual e-Dictionary of Oracle-Bone Inscriptions with AI Image Recognition

This article reports on the current state of the OBI DICT project, a bilingual e-dictionary of oracle-bone inscriptions (OBI), incorporating artificial intelligence (AI) image recognition technology. It first provides a brief overview of the development of ...

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Thermal transport of glasses via machine learning driven simulations

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Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

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A diversity-driven discovery of potential nanoporous materials for energy-related applications

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The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

EPFL2024

Partial discharge localization in power transformer tanks using machine learning methods

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This paper presents a comparison of machine learning (ML) methods used for three-dimensional localization of partial discharges (PD) in a power transformer tank. The study examines ML and deep learning (DL) methods, ranging from support vector machines (SV ...

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Robust NAS under adversarial training: benchmark, theory, and beyond

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Recent developments in neural architecture search (NAS) emphasize the significance of considering robust architectures against malicious data. However, there is a notable absence of benchmark evaluations and theoretical guarantees for searching these robus ...

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Designing novel materials is greatly dependent on understanding the design principles, physical mechanisms, and modeling methods of material microstructures, requiring experienced designers with expertise and several rounds of trial and error. Although rec ...

Wiley-V C H Verlag Gmbh2024

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

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Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024