Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

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Related publications (30)

33.3 MiBMI: A 192/512-Channel 2.46mm² Miniaturized Brain-Machine Interface Chipset Enabling 31-Class Brain-to-Text Conversion Through Distinctive Neural Codes

Gregor Rainer, Mahsa Shoaran, Amitabh Yadav, Uisub Shin, Mohammad Ali Shaeri

Recently, cutting-edge brain-machine interfaces (BMIs) have revealed the potential of decoders such as recurrent neural networks (RNNs) in predicting attempted handwriting [1] or speech [2], enabling rapid communication recovery after paralysis. However, c ...

IEEE2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Optimizing Dynamic Aperture Studies with Active Learning

Tatiana Pieloni, Massimo Giovannozzi, Ekaterina Krymova, Mike Seidel, Davide Di Croce

Dynamic aperture is an important concept for the study of non-linear beam dynamics in circular accelerators. It describes the extent of the phase-space region where a particle's motion remains bounded over a given number of turns. Understanding the feature ...

Iop Publishing Ltd2024

Coupling a recurrent neural network to SPAD TCSPC systems for real-time fluorescence lifetime imaging

Claudio Bruschini, Edoardo Charbon, Andrei Ardelean, Paul Mos, Yang Lin

Fluorescence lifetime imaging (FLI) has been receiving increased attention in recent years as a powerful diagnostic technique in biological and medical research. However, existing FLI systems often suffer from a tradeoff between processing speed, accuracy, ...

Nature Portfolio2024

Sparse autoregressive neural networks for classical spin systems

Giuseppe Carleo, Dian Wu, Indaco Biazzo

Efficient sampling and approximation of Boltzmann distributions involving large sets of binary variables, or spins, are pivotal in diverse scientific fields even beyond physics. Recent advances in generative neural networks have significantly impacted this ...

Iop Publishing Ltd2024

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

Alexandre Caboussat, Marco Picasso, Maude Girardin

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

M2SKD: Multi-to-Single Knowledge Distillation of Real-Time Epileptic Seizure Detection for Low-Power Wearable Systems

David Atienza Alonso, Amir Aminifar, Saleh Baghersalimi, Farnaz Forooghifar, Tomas Teijeiro Campo, Alireza Amirshahi

Integrating low-power wearable systems into routine health monitoring is an ongoing challenge. Recent advances in the computation capabilities of wearables make it possible to target complex scenarios by exploiting multiple biosignals and using high-perfor ...

2024

Exploring High-Performance and Energy-Efficient Architectures for Edge AI-Enabled Applications

Joshua Alexander Harrison Klein

The desire and ability to place AI-enabled applications on the edge has grown significantly in recent years. However, the compute-, area-, and power-constrained nature of edge devices are stressed by the needs of the AI-enabled applications, due to a gener ...

EPFL2024

Small-scale robotic devices for medical interventions in the brain

Lorenzo Francesco John Noseda, Mahmut Selman Sakar

This article summarizes the recent advancements in the design, fabrication, and control of microrobotic devices for the diagnosis and treatment of brain disorders. With a focus on diverse actuation methods, we discuss how advancements in materials science ...

2024

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

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