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De novo protein design by inversion of the AlphaFold structure prediction network

Publications associées (29)

Error assessment of an adaptive finite elements-neural networks method for an elliptic parametric PDE

Marco Picasso, Maude Girardin, Alexandre Caboussat

We present a finite elements-neural network approach for the numerical approximation of parametric partial differential equations. The algorithm generates training data from finite element simulations, and uses a data -driven (supervised) feedforward neura ...

Elsevier Science Sa2024

Random matrix methods for high-dimensional machine learning models

Antoine Philippe Michel Bodin

In the rapidly evolving landscape of machine learning research, neural networks stand out with their ever-expanding number of parameters and reliance on increasingly large datasets. The financial cost and computational resources required for the training p ...

EPFL2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Royal Soc Chemistry2024

Residual-based attention in physics-informed neural networks

Nikolaos Stergiopoulos, Sokratis Anagnostopoulos

Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

Elsevier Science Sa2024

Surface passivation and functionalisation for mass photometry

Suliana Manley, Jenny Sülzle, Laila Abdelaziz Abdelmoniem Elfeky

Interferometric scattering (iSCAT) microscopy enables the label-free observation of biomolecules. Consequently, single-particle imaging and tracking with the iSCAT-based method known as mass photometry (MP) is a growing area of study. However, establishing ...

Wiley2024

Deep Learning Theory Through the Lens of Diagonal Linear Networks

Scott William Pesme

In this PhD manuscript, we explore optimisation phenomena which occur in complex neural networks through the lens of

2

-layer diagonal linear networks. This rudimentary architecture, which consists of a two layer feedforward linear network with a diagonal ...

EPFL2024

Statistical Inference for Inverse Problems: From Sparsity-Based Methods to Neural Networks

Pakshal Narendra Bohra

In inverse problems, the task is to reconstruct an unknown signal from its possibly noise-corrupted measurements. Penalized-likelihood-based estimation and Bayesian estimation are two powerful statistical paradigms for the resolution of such problems. They ...

EPFL2024

Generalization of Scaled Deep ResNets in the Mean-Field Regime

Volkan Cevher, Grigorios Chrysos, Fanghui Liu

Despite the widespread empirical success of ResNet, the generalization properties of deep ResNet are rarely explored beyond the lazy training regime. In this work, we investigate scaled ResNet in the limit of infinitely deep and wide neural networks, of wh ...

2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

Error assessment of an adaptive finite elements-neural networks method for an elliptic parametric PDE

Marco Picasso, Maude Girardin, Alexandre Caboussat

Elsevier Science Sa2024

Random matrix methods for high-dimensional machine learning models

Antoine Philippe Michel Bodin

EPFL2024

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Luciano Andres Abriata

Royal Soc Chemistry2024

2

-layer diagonal linear networks. This rudimentary architecture, which consists of a two layer feedforward linear network with a diagonal ...

EPFL2024