Publications associées à Atom-density representations for machine learning

Publications associées (61)

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

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 ...

EPFL2024

Exploiting Representation Similarities in Self-Supervised Learning for Vision Tasks

Thomas Grégoire Stegmüller

Recent progress in computer vision has been driven by a simple yet transformative observation: the potential of 30-year-old neural networks can be unlocked by massively scaling their parameters and the amount of human-labeled training data. This breakthrou ...

EPFL2025

Modelleyen: Continual Learning and Planning via Structured Modelling of Environment Dynamics

Boi Faltings, Zeki Doruk Erden

The current machine learning paradigm relies on continuous representations and fixed neural network architectures to approximate environmental structures, leading to challenges with continual learning, internal structure design, and goal-directed behavior ...

Springer Science and Business Media Deutschland GmbH2025

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

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Kumar Varoon Agrawal, Shaoxian Li

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

Explainable modeling for wind power forecasting: A Glass-Box model with high accuracy

Fernando Porté Agel, Jiannong Fang, Wenlong Liao

Machine learning models (e.g., neural networks) achieve high accuracy in wind power forecasting, but they are usually regarded as black boxes that lack interpretability. To address this issue, the paper proposes a glass-box model that combines high accurac ...

2025

Computational design of complex protein folds and soluble analogs of membrane proteins

Casper Alexander Goverde

Proteins are the molecular machines of life, driving essential biological processes such as enzymatic catalysis, cellular signaling, and immune responses. The ability to design entirely new proteins with desired structures and functions has immense implica ...

EPFL2025

Transfer learning application of self-supervised learning in ARPES

Gabriel Aeppli

There is a growing recognition that electronic band structure is a local property of materials and devices, and there is steep growth in capabilities to collect the relevant data. New photon sources, from small-laboratory-based lasers to free electron lase ...

IOP Publishing Ltd2023

LIONHEART: A Layer-based Mapping Framework for Heterogeneous Systems with Analog In-Memory Computing Tiles

David Atienza Alonso, Giovanni Ansaloni, Marina Zapater Sancho, Irem Boybat Kara, Flavio Ponzina, Joshua Alexander Harrison Klein, Yuxuan Wang, Abu Sebastian

When arranged in a crossbar configuration, resistive memory devices can be used to execute Matrix-Vector Multiplications (MVMs), the most dominant operation of many Machine Learning (ML) algorithms, in constant time complexity. Nonetheless, when performing ...

Institute of Electrical and Electronics Engineers (IEEE)2025

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Overcoming Distribution Shifts and Imbalance Challenges in Representation Learning for Deep Regression Models

Ismail Nejjar

Deep learning has shown remarkable potential for industrial applications, particularly in predictive maintenance and condition monitoring. A key challenge in this domain is prognostics, specifically predicting the Remaining Useful Life (RUL) of assets - a ...

EPFL2025

Robustness of Local Predictions in Atomistic Machine Learning Models

Michele Ceriotti, Federico Grasselli, Chiheb Ben Mahmoud, Sanggyu Chong

Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven si ...

Amer Chemical Soc2023

Bulk measurement of membrane permeability for random cyclic peptides in living cells to guide drug development

Nathan Moïse De Sadeleer, Christian Heinis, Alexander Lund Nielsen, Anne Sofie Luise Zarda, Rebecca Manuela Neeser

Cyclic peptides are attractive for drug discovery due to their excellent binding properties and the potential to cross cell membranes. However, by far not all cyclic peptides are cell permeable, and measuring or predicting their membrane permeability is no ...

Wiley2025

The role of Zn in C-S-H atomic structure, nucleation and growth

Anna Morales Melgares

The most promising solution towards cementitious materials with a lower carbon footprint is the partial substitution of the clinker by supplementary cementitious materials (SCMs) such as fly ash, blast furnace slag, limestone and calcined clays. The produc ...

EPFL2023

Fair Decentralized Learning

Anne-Marie Kermarrec, Rishi Sharma, Marinus Abraham de Vos, Sayan Biswas

Decentralized learning (DL) is an emerging approach that enables nodes to collaboratively train a machine learning model without sharing raw data. In many application domains, such as healthcare, this approach faces challenges due to the high level of hete ...

IEEE2025

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

Weighting Pseudo-labels via High-Activation Feature Index Similarity and Object Detection for Semi-supervised Segmentation

Minh Hieu Lê

Semi-supervised semantic segmentation methods leverage unlabeled data by pseudo-labeling them. Thus the success of these methods hinges on the reliability of the pseudo-labels. Existing methods mostly choose high-confidence pixels in an effort to avoid err ...

Springer Science and Business Media Deutschland GmbH2025

Explicit representations for Banach subspaces of Lizorkin distributions

Michaël Unser, Sebastian Jonas Neumayer

The Lizorkin space is well suited to the study of operators like fractional Laplacians and the Radon transform. In this paper, we show that the space is unfortunately not complemented in the Schwartz space. In return, we show that it is dense in C0(Double- ...

2023

Classifier-free diffusion-based weakly-supervised approach for health indicator derivation in rotating machines: Advancing early fault detection and condition monitoring

Olga Fink, Gaëtan Michel Frusque

Deriving health indicators of rotating machines is crucial for their maintenance. However, this process is challenging for the prevalent adopted intelligent methods since they may take the whole data distributions, not only introducing noise interference b ...

2025

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Xavier Maeder, Laszlo Pethö

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023