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Fast and Accurate Uncertainty Estimation in Chemical Machine Learning

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Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

GANDALF: Graph-based transformer and Data Augmentation Active Learning Framework with interpretable features for multi-label chest Xray classification

Seyedbehzad Bozorgtabar

Informative sample selection in an active learning (AL) setting helps a machine learning system attain optimum performance with minimum labeled samples, thus reducing annotation costs and boosting performance of computer-aided diagnosis systems in the pres ...

Elsevier2024

Optimization Algorithms for Decentralized, Distributed and Collaborative Machine Learning

Anastasiia Koloskova

Distributed learning is the key for enabling training of modern large-scale machine learning models, through parallelising the learning process. Collaborative learning is essential for learning from privacy-sensitive data that is distributed across various ...

EPFL2024

OASIS: An integrated optimisation framework for activity scheduling

Janody Pougala

Activity-based models offer the potential for a far deeper understanding of daily mobility behaviour than trip-based models. Based on the fundamental assumption that travel demand is derived from the need to do activities, they are flexible tools that aim ...

EPFL2024

Statistical Inference for Inverse Problems: From Sparsity-Based Methods to Neural Networks

Pakshal Narendra Bohra

In inverse problems, the task is to reconstruct an unknown signal from its possibly noise-corrupted measurements. Penalized-likelihood-based estimation and Bayesian estimation are two powerful statistical paradigms for the resolution of such problems. They ...

EPFL2024

Social Opinion Formation and Decision Making Under Communication Trends

Ali H. Sayed, Virginia Bordignon, Mert Kayaalp

This work studies the learning process over social networks under partial and random information sharing. In traditional social learning models, agents exchange full belief information with each other while trying to infer the true state of nature. We stud ...

Ieee-Inst Electrical Electronics Engineers Inc2024

Partial discharge localization in power transformer tanks using machine learning methods

Farhad Rachidi-Haeri, Marcos Rubinstein, Hamidreza Karami

This paper presents a comparison of machine learning (ML) methods used for three-dimensional localization of partial discharges (PD) in a power transformer tank. The study examines ML and deep learning (DL) methods, ranging from support vector machines (SV ...

Nature Publishing Group2024

ZigZag: Universal Sampling-free Uncertainty Estimation Through Two-Step Inference

Nikita Durasov, Minh Hieu Lê, Nik Joel Dorndorf

Whereas the ability of deep networks to produce useful predictions on many kinds of data has been amply demonstrated, estimating the reliability of these predictions remains challenging. Sampling approaches such as MC-Dropout and Deep Ensembles have emerge ...

2024

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

Herein, machine learning (ML) models using multiple linear regression (MLR), support vector regression (SVR), random forest (RF) and artificial neural network (ANN) are developed and compared to predict the output features viz. specific capacitance (Csp), ...

Elsevier Science Sa2024

Extensions of Peer Prediction Incentive Mechanisms

Adam Julian Richardson

As large, data-driven artificial intelligence models become ubiquitous, guaranteeing high data quality is imperative for constructing models. Crowdsourcing, community sensing, and data filtering have long been the standard approaches to guaranteeing or imp ...

EPFL2024

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Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Nature Portfolio2024

GANDALF: Graph-based transformer and Data Augmentation Active Learning Framework with interpretable features for multi-label chest Xray classification

Seyedbehzad Bozorgtabar

Elsevier2024

Machine learning models for prediction of electrochemical properties in supercapacitor electrodes using MXene and graphene nanoplatelets

Mohammad Khaja Nazeeruddin

Elsevier Science Sa2024

Extensions of Peer Prediction Incentive Mechanisms

Adam Julian Richardson

EPFL2024