Publications related to Modeling non-covalent interactions in condensed phase

Related publications (43)

Teaching oxidation states to neural networks

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in materials with st ...

2025

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Cecilia Vona, Ursula Röthlisberger, Martin Peter Bircher, Mathias Dankl, Ariadni Boziki

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

AMER CHEMICAL SOC2025

Understanding the interfacial changes of PtCo3O4 catalysts during the dehydrogenation of ammonia borane

Daniel Camilo Cano Blanco

The redox properties of oxides are critical in catalysis and can be modified at the interface between oxides and metals; as a consequence, working catalysts can be reconstructed. Herein, the influence of metal-support interactions on the interface between ...

2025

Transferability of Learnt Speech Representations for Decoding Non-Human Vocal Communication

Eklavya Sarkar

Humans and animals both use acoustic signals for vocal communication. The advent of self-supervised learning (SSL) has enabled neural networks to learn robust and general feature representations through the intrinsic acoustic structure of input signals, wi ...

EPFL2025

MARBLE: interpretable representations of neural population dynamics using geometric deep learning

Pierre Vandergheynst

The dynamics of neuron populations commonly evolve on low-dimensional manifolds. Thus, we need methods that learn the dynamical processes over neural manifolds to infer interpretable and consistent latent representations. We introduce a representation lear ...

Nature Publishing Group2025

Operando evidence on the chirality-enhanced oxygen evolution reaction in intrinsically chiral electrocatalysts

Magalí Alejandra Lingenfelder, Yunchang Liang

Electrolytic hydrogen is identified as a crucial component in the desired decarbonisation of the chemical industry, utilizing renewable energy to split water into hydrogen and oxygen. Water electrolysis still requires important scientific advances to impro ...

ROYAL SOC CHEMISTRY2025

Foundation neural-networks quantum states as a unified Ansatz for multiple hamiltonians

Luciano Loris Viteritti, Giuseppe Carleo

Foundation models are highly versatile neural-network architectures capable of processing different data types, such as text and images, and generalizing across various tasks like classification and generation. Inspired by this success, we propose Foundati ...

2025

New insights into the reaction mechanisms of calcium-based activators modified sodium carbonated activated slag: Precursor dissolution and carboaluminate generation

Lei Xu

This study investigated the regulatory mechanism of calcium-based activators on the reaction kinetics of sodium carbonate-activated slag (SAS), with the aim of revisiting the conventional interpretation based on liquid-phase alkalinity enhancement. By inco ...

2025

Task-driven neural network models predict neural dynamics of proprioception: Neural network model weights

Alexander Mathis, Alberto Silvio Chiappa, Alessandro Marin Vargas, Axel Bisi

Proprioception tells the brain the state of the body based on distributed sensors in the body. However, the principles that govern proprioceptive processing from those distributed sensors are poorly understood. Here, we employ a task-driven neural network ...

Zenodo2024

Intelligent Soft Robotic System for Sensing and Recognition via Triboelectric‐Based Multi‐Sensor Fusion

Xin Chen

Triboelectric nanogenerators (TENGs) serve as a key technology in flexible electronic devices, especially tactile sensors, enabling flexible robotic manipulators to effectively interact with their external environment. Persistent challenges include inadequ ...

Wiley2025

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

Asli Sahin

Microorganisms are essential for life on Earth, performing key roles in numerous biological processes. Their influence extends across a wide spectrum, from human health and ecological balance to advancements in biotechnology and industrial applications. Th ...

EPFL2024

Musculoskeletal motor control with reinforcement learning

Alberto Silvio Chiappa

Animals, including humans, interact with the external environment primarily through motion. Replicating their motor control skills in artificial embodied agents is a major objective of artificial intelligence research. This thesis presents a collection of ...

EPFL2025

Selective light olefin synthesis with high ethylene abundance via CO2 hydrogenation over (Ga-In)2O3/SSZ-13 catalysts

Andreas Züttel, Mounir Driss Mensi, Laura Piveteau, Yasemen Kuddusi

Direct light olefin synthesis from CO2 hydrogenation is a new pathway to decarbonize the chemical industry. Inspired by the promising catalytic activity of Ga2O3-based catalysts in alkane dehydrogenation, this study reveals that optimizing Ga content in th ...

2025

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Sylvain Alexandre Marie Sudan

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

EPFL2024

Fast adaptation to rule switching using neuronal surprise

Wulfram Gerstner, Martin Louis Lucien Rémy Barry

In humans and animals, surprise is a physiological reaction to an unexpected event, but how surprise can be linked to plausible models of neuronal activity is an open problem. We propose a self-supervised spiking neural network model where a surprise signa ...

2024

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Zhidian Zhang

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

EPFL2024

Exciton migration in two-dimensional materials

Giovanni Consalvo Cistaro

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Predicting Visual Stimuli From Cortical Response Recorded With Wide-Field Imaging in a Mouse

Silvestro Micera

Neural decoding of the visual system is a subject of research interest, both to understand how the visual system works and to be able to use this knowledge in areas, such as computer vision or brain-computer interfaces. Spike-based decoding is often used, ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024