Publications associées à Advancing Drug Discovery via Artificial Intelligence

Publications associées (56)

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

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

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

Using deep reinforcement learning to investigate stretch feedback during swimming of the lamprey

Auke Ijspeert, Astha Gupta

Animals have to navigate complex environments and perform intricate swimming maneuvers in the real world. To conquer these challenges, animals evolved a variety of motion control strategies. While it is known that many factors contribute to motion control, ...

IOP Publishing Ltd2025

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

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

Accurate neural quantum states for interacting lattice bosons

Giuseppe Carleo, Zakari Denis

In recent years, neural quantum states have emerged as a powerful variational approach, achieving state-of-the-art accuracy when representing the ground-state wave function of a great variety of quantum many-body systems, including spin lattices, interacti ...

Verein zur Forderung des Open Access Publizierens in den Quantenwissenschaften2025

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

Artificial intelligence for natural product drug discovery

Philippe Schwaller, Albert Hofstetter, Michael Alexander Skinnider, Florian Huber

Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to e ...

Nature Portfolio2023

Optimised three-dimensional in vitro retinoblastoma models tailored for drug discovery and clinical translatability

Irina Sinenko

Retinoblastoma, while relatively rare, stands as the most prevalent intraocular cancer. In Switzerland, the survival rate approaches 100%, but it drops to less than 50% in low-income countries. The current treatment options for retinoblastoma rely on a lim ...

EPFL2023

Gibbs sampling the posterior of neural networks

Lenka Zdeborová, Emanuele Troiani, Giovanni Piccioli

In this paper, we study sampling from a posterior derived from a neural network. We propose a new probabilistic model consisting of adding noise at every pre- and post-activation in the network, arguing that the resulting posterior can be sampled using an ...

Iop Publishing Ltd2024

The predictive capacity of in vitro preclinical models to evaluate drugs for the treatment of retinoblastoma

Paul Joseph Dyson, Irina Sinenko, Roland Christopher Turnell-Ritson

Retinoblastoma is a rare childhood cancer of the eye. Of the small number of drugs are used to treat retinoblastoma, all have been repurposed from drugs developed for other conditions. In order to find drugs or drug combinations better suited to the improv ...

ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD2023

Effective Inhibition of TDP-43 Aggregation by Native State Stabilization

Hilal Lashuel, Yllza Jasiqi, Lixin Yang

Preventing the misfolding or aggregation of transactive response DNA binding protein with 43 kDa (TDP-43) is the most actively pursued disease-modifying strategy to treat amyotrophic lateral sclerosis and other neurodegenerative diseases. In this work, we ...

Wiley-VCH Verlag GmbH2024

Safe Deep Neural Networks

Kyle Michael Matoba

The capabilities of deep learning systems have advanced much faster than our ability to understand them. Whilst the gains from deep neural networks (DNNs) are significant, they are accompanied by a growing risk and gravity of a bad outcome. This is troubli ...

EPFL2024

Infinite-width limit of deep linear neural networks

Maria Colombo, Xavier Fernandez-Real Girona, Lénaïc Chizat

This paper studies the infinite-width limit of deep linear neural networks (NNs) initialized with random parameters. We obtain that, when the number of parameters diverges, the training dynamics converge (in a precise sense) to the dynamics obtained from a ...

Hoboken2024

Alchemical analysis of FDA approved drugs

Philippe Schwaller, Daniel Probst

Chemical space maps help visualize similarities within molecular sets. However, there are many different molecular similarity measures resulting in a confusing number of possible comparisons. To overcome this limitation, we exploit the fact that tools desi ...

2023

On the number of regions of piecewise linear neural networks

Michaël Unser, Alexis Marie Frederic Goujon

Many feedforward neural networks (NNs) generate continuous and piecewise-linear (CPWL) mappings. Specifically, they partition the input domain into regions on which the mapping is affine. The number of these so-called linear regions offers a natural metric ...

2024

Repurposed drug combination via high-throughput screening and dual drug delivery system development for the treatment of retinoblastoma

Po-Jen Tseng

The goal of retinoblastoma (RB) treatment is to save the child's life, eyes and functional vision, with that order of priority. The management of RB is complex and involves strategically chosen methods of surgical enucleation, external beam radiotherapy, i ...

EPFL2022

Digital Twin Generalization with Meta and Geometric Deep Learning

Olga Fink, Raffael Pascal Theiler

Deep digital twins (DDTs) are deep neural networks that encode the behavior of complex physical systems. DDTs are excellent system representations due to their ability to continuously adapt to operational changes and their capability to capture complex rel ...

Prognostics and Health Management Society2024

Novel High-Throughput Fluorescence-Based Assay for the Identification of Nematocidal Compounds That Target the Blood-Feeding Pathway

Nicola Harris, Gerardo Turcatti, Marc Chambon, Anthony Marchand, Tiffany Babette Angélique Bouchery, Mati André Marie Moyat

Hookworm infections cause a neglected tropical disease (NTD) affecting ~740 million people worldwide, principally those living in disadvantaged communities. Infections can cause high morbidity due to their impact on nutrient uptake and their need to feed o ...

2022

Navigating the Loop: From Control Systems to Neural Networks and Back

Clara Lucía Galimberti

The work presented in this thesis lies at the intersection of Machine Learning (ML) and control theory. The first part is dedicated to the design of Deep Neural Network (DNN) architectures with specific numerical properties, inspired by dynamical systems m ...

EPFL2024