Publications associées à Leveraging large language models for predictive chemistry

Publications associées (28)

Exploiting Representation Similarities in Self-Supervised Learning for Vision Tasks

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

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

Learning to Reason with Neural Networks: Principles and Methods

Aryo Lotfi Jandaghi

This thesis focuses on understanding and improving the reasoning capabilities of neural networks. It develops theoretical results and empirical analyses to uncover reasoning potential and limitations, leveraging these insights to guide the design of improv ...

EPFL2025

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

A comparative analysis of gene expression profiling by statistical and machine learning approaches

Anaïs Betsabeh Haget, Maria Boulougouri

Motivation Many machine learning (ML) models developed to classify phenotype from gene expression data provide interpretations for their decisions, with the aim of understanding biological processes. For many models, including neural networks, interpretati ...

OXFORD UNIV PRESS2025

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

CHAMELEON: A Flexible Data-mixing Framework for Language Model Pretraining and Finetuning

Volkan Cevher, Wanyun Xie

Training data mixtures greatly impact the generalization performance of large language models. Existing domain reweighting methods often rely on costly weight computations and require retraining when new data is introduced. To this end, we introduce a flex ...

2025

SaliencyMix plus : Noise-Minimized Image Mixing Method With Saliency Map in Data Augmentation

Zhixiong Jin

Data augmentation is vital in deep learning for enhancing model robustness by artificially expanding training datasets. However, advanced methods like CutMix blend images and assign labels based on pixel ratios, often introducing label noise by neglecting ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2025

Dark Noise Diffusion: Noise Synthesis for Low-Light Image Denoising

Liying Lu, Raphaël Wan-Li Marc Achddou, Sabine Süsstrunk

Low-light photography produces images with low signal-to-noise ratios due to limited photons. In such conditions, common approximations like the Gaussian noise model fall short, and many denoising techniques fail to remove noise effectively. Although deep- ...

2025

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

Sequential Reasoning with Socially Caused Beliefs

Mert Kayaalp

Machine learning and artificial intelligence methods have achieved remarkable success, matching and even surpassing human capabilities in various complex tasks. However, many demonstrations have generally neglected a critical part of the intelligence that ...

EPFL2025

K-space physics-informed neural network (k-PINN) for compressed spectral mapping and efficient inversion of vibrations in thin composite laminates

Olga Fink

The vibrational response of structural components carries valuable information about their underlying mechanical properties, health status and operational conditions. This underscores the need for the development of efficient physics-based inversion algori ...

Elsevier BV2025

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

A phase transition in diffusion models reveals the hierarchical nature of data

Matthieu Wyart, Alessandro Favero, Antonio Sclocchi

Understanding the structure of real data is paramount in advancing modern deep-learning methodologies. Natural data such as images are believed to be composed of features organized in a hierarchical and combinatorial manner, which neural networks capture d ...

National Academy of Sciences2025

From Embeddings to Explainability: A Tutorial on Large-Language-Model-Based Text Analysis for Behavioral Scientists

Rudolf Georg Debelak

Large language models (LLMs) are transforming research in psychology and the behavioral sciences by enabling advanced text analysis at scale. Their applications range from the analysis of social media posts to infer psychological traits to the automated sc ...

SAGE Publications2025

On the Perspectives of Image-to-Lidar Constraints in Dynamic Network Optimisation

Thibaut Stoltz, Jan Skaloud, Davide Antonio Cucci, Laurent Valentin Jospin, Kyriaki Mouzakidou

The evolution of airborne mapping witnesses the introduction of hybrid lidar-camera systems to enhance data collection, i.e. to obtain simultaneously high-density point-cloud and texture. Yet, the common adjustment of both optical data streams is a nontriv ...

International Society for Photogrammetry and Remote Sensing2025

Abstract IA02: Cancer-specific foundation models: Friend or foe in healthcare AI?

Maria Brbic

Foundation models have become a powerful tool in single-cell transcriptomics, enabling broad generalization across tasks such as cell type annotation, data integration, and drug response prediction. Yet, most current models are trained predominantly on hea ...

American Association for Cancer Research (AACR)2025

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

Bootstrapping Language-Audio Pre-training for Music Captioning

Nathanaël Perraudin

We introduce BLAP, a model capable of generating high-quality captions for music. BLAP leverages a fine-tuned CLAP audio encoder and a pre-trained Flan-T5 large language model. To achieve effective cross-modal alignment between music and language, BLAP uti ...

Institute of Electrical and Electronics Engineers Inc.2025

Plasma state monitoring and disruption characterization using multimodal VAEs

Giulio Romanelli, Olivier Sauter, Alessandro Pau, Yoeri Renier Johannes Poels, Cristina Venturini

When a plasma disrupts in a tokamak, significant heat and electromagnetic loads are deposited onto the surrounding device components. These forces scale with plasma current and magnetic field strength, making disruptions one of the key challenges for futur ...

IOP Publishing Ltd2025