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

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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

Segmenting Object Affordances: Reproducibility and Sensitivity to Scale

Andrea Cavallaro

Visual affordance segmentation identifies image regions of an object an agent can interact with. Existing methods re-use and adapt learning-based architectures for semantic segmentation to the affordance segmentation task and evaluate on small-size dataset ...

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

Harnessing Increased Client Participation with Cohort-Parallel Federated Learning

Anne-Marie Kermarrec, Rafael Pereira Pires, Marinus Abraham de Vos, Akash Balasaheb Dhasade, Tuan Anh Nguyen

Federated learning (FL) is a machine learning approach where nodes collaboratively train a global model. As more nodes participate in a round of FL, the effectiveness of individual model updates by nodes also diminishes. In this study, we increase the effe ...

ACM2025

Intact reinforcement learning in healthy ageing

Michael Herzog, Wei-Hsiang Lin

What changes with age? Results in reinforcement learning (RL) are mixed. Some studies found deteriorated RL performance in older participants compared to younger controls whereas other studies did not. Daniel et al. (J Neurosci 40(5):1084–1096, 2020. 10.15 ...

2025

Spectroscopy of two-dimensional interacting lattice electrons using symmetry-aware neural backflow transformations

Giuseppe Carleo, Jannes Willy E. Nys, Imelda Romero

Neural networks have shown to be a powerful tool to represent the ground state of quantum many-body systems, including fermionic systems. However, efficiently integrating lattice symmetries into neural representations remains a significant challenge. In th ...

NATURE PORTFOLIO2025

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

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

Cost-Efficiency Trade-offs for Neural Cascade Rankers in Web Search

Ekaterina Trimbach

Web search engines process billions of queries daily, making the balance between computational efficiency and ranking quality crucial. While neural ranking models have shown impressive performance, their computational costs, particularly in feature extract ...

ACM2025

Structural basis of BAK sequestration by MCL-1 in apoptosis

Alexander Myasnikov, Emiko Uchikawa

Apoptosis controls cell fate, ensuring tissue homeostasis and promoting disease when dysregulated. The rate-limiting step in apoptosis is mitochondrial poration by the effector B cell lymphoma 2 (BCL-2) family proteins BAK and BAX, which are activated by i ...

2025

A Deep Learning Model for Chemical Shieldings in Molecular Organic Solids Including Anisotropy

Florian Mathieu Pascal Viscosi, Ruben Rodriguez Madrid, David Lyndon Emsley, Michele Ceriotti, Matthias Linus Kellner, Jacob Brian Holmes, Yuxuan Zhang

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critical ...

AMER CHEMICAL SOC2025

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