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

Related publications (25)

On the added value of sequential deep learning for the upscaling of evapotranspiration

Estimating ecosystem-atmosphere fluxes such as evapotranspiration (ET) in a robust manner and at a global scale remains a challenge. Methods based on machine learning (ML) have shown promising results in achieving such upscaling, providing a complementary ...

2025

Convex Computation of Value-at-risk Bounds for Stochastic Processes

Matteo Raphael Tacchi

This article formulates algorithms to upper-bound the maximum value-at-risk (VaR) of a state function along trajectories of stochastic processes. The VaR is upper bounded by two methods: minimax tail-bounds (Cantelli/Vysochanskij-Petunin) and Expected Shor ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2025

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

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

Adapting Fine-Grained Cross-View Localization to Areas Without Fine Ground Truth

Zimin Xia

Given a ground-level query image and a geo-referenced aerial image that covers the query’s local surroundings, fine-grained cross-view localization aims to estimate the location of the ground camera inside the aerial image. Recent works have focused on dev ...

Springer Science and Business Media Deutschland GmbH2025

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

A shortcut model for batch distillation columns using pertinent effective factors

Dominique Bonvin

A shortcut model is a low-order model that provides a simplified representation of a complex process, thereby enabling faster and more efficient analysis, design and optimization without the computational intensity of a full-scale model. For continuous dis ...

Elsevier2025

Unsupervised Rhythm and Voice Conversion of Dysarthric to Healthy Speech for ASR

Karl El Hajal

Automatic speech recognition (ASR) systems are well known to perform poorly on dysarthric speech. Previous works have addressed this by speaking rate modification to reduce the mismatch with typical speech. Unfortunately, these approaches rely on transcrib ...

Institute of Electrical and Electronics Engineers Inc.2025

First and Zeroth-Order Implementations of the Regularized Newton Method with Lazy Approximated Hessians

Nikita Doikov

In this work, we develop first-order (Hessian-free) and zeroth-order (derivative-free) implementations of the Cubically Regularized Newton Method for solving general non-convex optimization problems. For that, we employ finite difference approximations of ...

SPRINGER/PLENUM PUBLISHERS2025

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

Retrieval of Surface Solar Radiation through Implicit Albedo Recovery from Temporal Context

Michael Lehning, Devis Tuia, Yael Frischholz

To retrieve Surface Solar Radiation (SSR) from satellite images, a baseline reflectance of the observed ground in clear-sky conditions, also called background reflectance, is necessary to distinguish atmospheric absorption and scattering effects from surfa ...

2025

Enhancing skin lesion classification: a CNN approach with human baseline comparison

Zaffar Ahmed Shaikh

This study presents an augmented hybrid approach for improving the diagnosis of malignant skin lesions by combining convolutional neural network (CNN) predictions with selective human interventions based on prediction confidence. The algorithm retains high ...

PeerJ2025

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

Enabling Deep Learning Models for Seizure Monitoring within Wearables Lifecycle

Alireza Amirshahi

Continuous monitoring of various physiological conditions enables early detection of potential health issues. The monitoring offers real-time insights into patient well-being and rapid medical interventions. As a case study, in epilepsy, a prevalent neurol ...

EPFL2025

MetaCap: Meta-learning Priors from Multi-view Imagery for Sparse-View Human Performance Capture and Rendering

Pascal Fua

Faithful human performance capture and free-view rendering from sparse RGB observations is a long-standing problem in Vision and Graphics. The main challenges are the lack of observations and the inherent ambiguities of the setting, e.g. occlusions and dep ...

Springer Science and Business Media Deutschland GmbH2025

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

GLoFool: Global Enhancements and Local Perturbations to Craft Adversarial Images

Andrea Cavallaro

Adversarial examples crafted in black-box scenarios are affected by unrealistic colors or spatial artifacts. To prevent these shortcomings, we propose a novel strategy that generates adversarial images with low detectability and high transferability. The p ...

Springer Science and Business Media Deutschland GmbH2025

Dimensionless Group-Driven Ensemble Neural Networks for Robust Design Optimisation in Engineering

Jürg Alexander Schiffmann, Soheyl Massoudi

This work aims to develop a scalable surrogate modelling framework for robust multidisciplinary design optimisation (RMDO) in complex engineering systems. Focusing on gas-bearing supported rotors, it addresses the need to maintain system performance under ...

Oxford University Press (OUP)2025

Diffusion Stochastic Optimization for Min-Max Problems

Ali H. Sayed, Haoyuan Cai

The optimistic gradient method is useful in addressing minimax optimization problems. Motivated by the observation that the conventional stochastic version suffers from the need for a large batch size on the order of O(ϵ-2) to achieve an ϵ-stationary solut ...

2025