Publications associées à Chemical shifts in molecular solids by machine learning

Publications associées (57)

Mspo: a Machine Learning Hyperparameter Optimization Method for Enhanced Breast Cancer Image Classification

As one of the major threats to women's health worldwide, breast cancer requires early diagnosis and accurate classification, since they are key to optimizing therapeutic interventions and ensuring precise prognosis. Recently, deep learning has demonstrated ...

SAGE PUBLICATIONS LTD2025

Eflop: a Sparsity-aware Metric for Evaluating Computational Cost in Spiking and Non-spiking Neural Networks

Liza Carol Andrea Dunbar

Deploying energy-efficient deep neural networks on energy-constrained edge devices is an important research topic in both machine learning and circuit design communities. Both artificial neural networks (ANNs) and spiking neural networks (SNNs) have been p ...

IOP Publishing Ltd2025

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

A phase transition between positional and semantic learning in a solvable model of dot-product attention

Lenka Zdeborová, Florent Gérard Krzakala, Hugo Chao Cui, Freya Behrens

Many empirical studies have provided evidence for the emergence of algorithmic mechanisms (abilities) in the learning of language models, that lead to qualitative improvements in the model capabilities. Yet, a theoretical characterization of how such mecha ...

2025

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 ...

Nature Portfolio2024

Domain shift, domain adaptation, and generalization: A focus on MRI

Tobias Kober, Meritxell Bach Cuadra, Veronica Lily Ravano, Jonas Richiardi

Differences in acquisition protocols or hardware result in measurable changes in image characteristics. These differences affect distributional properties and can also affect the spatial and temporal characteristics of the images. Likewise, the distributio ...

Academic Press2025

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger, Sophia Kathryn Johnson

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Machine-learning-empowered FDTD/FEM simulations for predictive solar energy absorption in plasmonic metamaterial nanocavity arrays

Amir Jafargholi

FDTD/FEM simulations, strengthened by machine learning, achieve 95.44% optical absorption efficiency in TiO 2 /TiN plasmonic nanocavities for solar energy harvesting. ...

Royal Society of Chemistry (RSC)2025

Interact with Earth Observation Images using AI: Transparent Methods and Evaluation for Visual Question Answering

Christel Marie Tartini-Chappuis

Now is an exciting time for the domain of Earth observation (EO), with a multitude of diverse sensors looking at the planet from satellites, airplanes or drones. The volume of imagery acquired is massive, and hold great potential for a variety of applicati ...

EPFL2025

Robust machine learning for neuroscientific inference

Steffen Schneider

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 ...

EPFL2024

DEMO: Dielectric elastomer actuators (DEAs) for the restoration of facial movements

Yves Perriard, Yoan René Cyrille Civet, Stefania Maria Aliki Konstantinidi, Simon Holzer, Andres Osorio Salazar, Marc Michel Charles Favier

Facial paralysis is a highly burdening condition, resulting in a patient's inability to move his musculature on one or both sides of the mouth. The restoration of facial movement is crucial for enhancing the overall patients' quality of life. The use of DE ...

SPIE2025

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli, Davide Tisi, Lorenzo Gigli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

Self-supervised and few-shot learning for robust bioaerosol monitoring

Sophie Catherine Erb

Real-time bioaerosol monitoring is improving the quality of life for people affected by allergies, but it often relies on deep learning models which pose challenges for widespread adoption. These models are typically trained in a supervised fashion and req ...

2025

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

Arnout Jan J Devos

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 ...

EPFL2024

Learning to Assemble with Alternative Plans

Gabriel Rémi Vallat, Maryam Kamgarpour, Stefana Parascho, Ziqi Wang, Jingwen Wang

We present a reinforcement learning framework for constructing assemblies composed of rigid parts, which are commonly seen in many historical masonry buildings and bridges. Traditional construction methods for such structures often depend on dense scaffold ...

Association for Computing Machinery (ACM)2025

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

David Atienza Alonso, Marina Zapater Sancho, Ali Pahlevan, Darong Huang, Luis Maria Costero Valero

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 ...

2024

How Gradient Descent Balances Features: A Dynamical Analysis For Two-Layer Neural Networks

Volkan Cevher, Fanghui Liu, Zhenyu Zhu

This paper investigates the fundamental regression task of learning k neurons (a.k.a. teachers) from Gaussian input, using two-layer ReLU neural networks with width m (a.k.a. students) and m, k = O(1), trained via gradient descent under proper initializati ...

2025

GELEX: Generative AI-Hybrid System for Example-Based Learning

Aybars Yazici, Tanja Christina Käser Jacober, Paola Mejia Domenzain, Jibril Albachir Frej

Traditional example-based learning methods are often limited by static, expert-created content. Hence, they face challenges in scalability, engagement, and effectiveness, as some learners might struggle to relate to the examples or find them relevant. To a ...

Association for Computing Machinery2024

Posterior-Based Analysis of Spatio-Temporal Features for Sign Language Assessment

Neha Tarigopula

Sign Language conveys information through multiple channels composed of manual (handshape, hand movement) and non-manual (facial expression, mouthing, body posture) components. Sign language assessment involves giving granular feedback to a learner, in ter ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2025

Improving the accuracy and interpretability of neural networks for wind power forecasting

Fernando Porté Agel, Jiannong Fang, Wenlong Liao

Deep neural networks (DNNs) are receiving increasing attention in wind power forecasting due to their ability to effectively capture complex patterns in wind data. However, their forecast errors are severely limited by the local optimal weight issue in opt ...

2025