Publications related to Balancing computational chemistry's potential with its environmental impact

Related publications (23)

t-PiNet: A thermodynamics-informed hierarchical learning for discovering constitutive relations of geomaterials

More attention has been paid to integrating existing knowledge with data to understand the complex mechanical behaviour of geomaterials, but it incurs scepticism and criticism on its generalizability and robustness. Moreover, a common mistake in current da ...

2025

Machine Learning Applications to Conditional Asset Pricing: Attention, CNNs, and Neural Tangent Kernels

Boris Kuznetsov

The first two chapters develop ML-based models that generate conditional SDF estimates efficiently using conditioning information sets, resulting in minimal pricing errors and superior Sharpe ratios compared to traditional conditional asset pricing models. ...

EPFL2025

Machine learning-enabled estimation of cardiac output from peripheral waveforms is independent of blood pressure measurement location in an in silico population

Ramin Mohammadi, Nikolaos Stergiopoulos, Georgios Rovas, Lydia Aslanidou, Sokratis Anagnostopoulos

Monitoring of cardiac output (CO) is a mainstay of hemodynamic management in the acutely or critically ill patient. Invasive determination of CO using thermodilution, albeit regarded as the gold standard, is cumbersome and bears risks inherent to catheteri ...

2025

Perspective on nonvolatile magnon-signal storage and in-memory computation for low-power consuming magnonics

Arnaud Emile S. Nizet, Dirk Grundler, Andrea Mucchietto, Mingran Xu, Shreyas Sanjay Joglekar

Magnons are the quanta of spin waves and transport angular momenta through magnetically ordered materials. They can be used to distribute and control on-chip GHz signals without charge flow, thereby avoiding Joule heating. Beyond multiplexed signal process ...

AIP Publishing2025

Harnessing deep learning to detect bronchiolitis obliterans syndrome from chest CT

Pascal Fua, Michele De Palma, Nahal Mansouri, Jakub Jan Gwizdala

BackgroundBronchiolitis Obliterans Syndrome (BOS), a fibrotic airway disease that may develop after lung transplantation, conventionally relies on pulmonary function tests (PFTs) for diagnosis due to limitations of CT imaging. Deep neural networks (DNNs) h ...

SPRINGERNATURE2025

Edge-Cloud Collaborated Object Detection via Bandwidth Adaptive Difficult-Case Discriminator

Yung-Cheng Chiang

Object detection, a fundamental task in computer vision, is crucial for various intelligent edge computing applications. However, object detection algorithms are usually heavy in computation, hindering their deployments on resource-constrained edge devices ...

2025

Combining physics-based and data-driven models: advancing the frontiers of research with scientific machine learning

Alfio Quarteroni

Scientific Machine Learning (SciML) is a recently emerged research field which combines physics-based and data-driven models for the numerical approximation of differential problems. Physics-based models rely on the physical understanding of the problem at ...

2025

Directly optimizing for synthesizability in generative molecular design using retrosynthesis models

Philippe Schwaller, Jeff Guo

Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability include heuristics-based metrics or retrosynthesis models which predict a synthetic pathway. By contrast, an explicit approach anchors ...

ROYAL SOC CHEMISTRY2025

Coherent magnon transport in a van der Waals antiferromagnet

Jean-Philippe Ansermet

Recently developed van der Waals magnets offer a promising platform for advancing spintronics. The weak interlayer antiferromagnetic exchange coupling in van der Waals antiferromagnets allows for unique spin dynamics and control over magnons. In this study ...

AIP Publishing2025

Application of Deep Learning and Geospatial Analysis in Soil Loss Risk in the Moulouya Watershed, Morocco

Jérôme Chenal, Baraka Jean-Claude Munyaka

This study integrates deep learning and geospatial analysis to enhance soil loss estimation in the Moulouya Watershed, a region prone to erosion due to diverse topography and climatic conditions. Traditional models like the Universal Soil Loss Equation (US ...

AIP Publishing2025

TimEHR: Image-based Time Series Generation for Electronic Health Records

David Atienza Alonso, Anisoara Ionescu, Hojjat Karami

Time series in Electronic Health Records (EHRs) present unique challenges for generative models, such as irregular sampling, missing values, and high dimensionality. In this paper, we propose a novel generative adversarial network (GAN) model, TimEHR, to g ...

Institute of Electrical and Electronics Engineers (IEEE)2025

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Andrea Cavalli, Sara Bonella, Taylor James Baird

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

SAGE PUBLICATIONS LTD2025

Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery

Patrick Daniel Barth

G protein-coupled receptors (GPCRs) are the largest human membrane protein family that transduce extracellular signals into cellular responses. They are major pharmacological targets, with approximately 26% of marketed drugs targeting GPCRs, primarily at t ...

2025

A Study on Quantum Graph Neural Networks Applied to Molecular Physics

Su Yeon Chang

This paper introduces a novel architecture for Quantum Graph Neural Networks, which is significantly different from previous approaches found in the literature. The proposed approach produces similar outcomes with respect to previous models but with fewer ...

IOP Publishing Ltd2025

Search for Heavy Neutral Resonances Decaying to Tau Lepton Pairs in Proton-proton Collisions at √s=13 Tev

Jan Steggemann, Konstantin Androsov, Anna Mascellani, Joanna Malgorzata Wanczyk

A search for heavy neutral gauge bosons (Z ') decaying into a pair of tau leptons is performed in proton-proton collisions at root s = 13 TeV at the CERN LHC. The data were collected with the CMS detector and correspond to an integrated luminosity of 138 f ...

AMER PHYSICAL SOC2025

CementFF4: Formal atomic charge polarizable force field for cementitious systems – Bulk and surface

Tecla Bottinelli Montandon, Karen Scrivener, Paul Bowen, Manuel Cordova, Ziga Casar

A general-purpose formal charge polarizable force field for cementitious systems, CementFF4, is presented. The force field includes the following species: Ca, Si, O, H, Al, Zn, OH− and H2O. The force field is a significant extension of previous force field ...

Pergamon-Elsevier Science Ltd2025

A Reconfigurable High-Dynamic Range ∆Σ Front-End with Event-Based Decimation for Bandwidth-Efficient Implantable Neural Interfaces

David Atienza Alonso, Giovanni Ansaloni, Pasquale Davide Schiavone, Juan Pablo Sapriza Araujo

As the demand for high channel counts and high-resolution recordings of neural activity continues to grow, the increased power and data rate generated impose hard constraints on the telemetry capabilities of wireless implantable neural interfaces. To addre ...

IEEE2025

Slope Deformation Prediction Combining Particle Swarm Optimization-Based Fractional-Order Grey Model and K-Means Clustering

Sen Zheng

Slope deformation poses significant risks to infrastructure, ecosystems, and human safety, making early and accurate predictions essential for mitigating slope failures and landslides. In this study, we propose a novel approach that integrates a fractional ...

2025

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More

Ursula Röthlisberger, Sophia Kathryn Johnson, Andrea Levy, Andrej Antalik

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specia ...

American Chemical Society (ACS)2025

Integer Linear Programming for Unsupervised Training Set Selection in Molecular Machine Learning

Anne-Clémence Corminboeuf, Friedrich Eisenbrand, Rubén Laplaza Solanas, Puck Elisabeth van Gerwen, Ksenia Briling, Jan Weinreich, Matthieu Nicolas Haeberle

Integer linear programming (ILP) is an elegant approach to solve linear optimization problems, naturally described using integer decision variables. Within the context of physics-inspired machine learning (ML) applied to chemistry, we demonstrate the relev ...

IOP Publishing Ltd2025