Publications associées à Bayesian Optimization for Chemical Reactions

Scalable constrained optimization

Modern optimization is tasked with handling applications of increasingly large scale, chiefly due to the massive amounts of widely available data and the ever-growing reach of Machine Learning. Consequently, this area of research is under steady pressure t ...

EPFL2024

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

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024

A ride time-oriented scheduling algorithm for dial-a-ride problems

Nikolaos Geroliminis, Claudia Bongiovanni, Mor Kaspi

This paper offers a new algorithm to efficiently optimize scheduling decisions for dial-a-ride problems (DARPs), including problem variants considering electric and autonomous vehicles (e-ADARPs). The scheduling heuristic, based on linear programming theor ...

Pergamon-Elsevier Science Ltd2024

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

The effect of smooth parametrizations on nonconvex optimization landscapes

Nicolas Boumal

We develop new tools to study landscapes in nonconvex optimization. Given one optimization problem, we pair it with another by smoothly parametrizing the domain. This is either for practical purposes (e.g., to use smooth optimization algorithms with good g ...

Springer Heidelberg2024

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Anne-Clémence Corminboeuf, Yannick Calvino Alonso, Puck Elisabeth van Gerwen, Ksenia Briling, Malte Martin Franke

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

Relaxing the Additivity Constraints in Decentralized No-Regret High-Dimensional Bayesian Optimization

Patrick Thiran

Bayesian Optimization (BO) is typically used to optimize an unknown function f that is noisy and costly to evaluate, by exploiting an acquisition function that must be maximized at each optimization step. Even if provably asymptotically optimal BO algorith ...

2024

Generalization and Personalization of Machine Learning for Multimodal Mobile Sensing in Everyday Life

Lakmal Buddika Meegahapola

A range of behavioral and contextual factors, including eating and drinking behavior, mood, social context, and other daily activities, can significantly impact an individual's quality of life and overall well-being. Therefore, inferring everyday life aspe ...

EPFL2024

Biophysically accurate and machine learning-based surrogate models to optimize neuroprosthesis design and operation

Simone Romeni

Electrical stimulation of the nervous system has emerged as a promising assistive technology in case of many injuries and illnesses across various parts of the nervous system. In particular, the invasive neuromodulation of the peripheral nervous system see ...

EPFL2024

Understanding generalization and robustness in modern deep learning

Maksym Andriushchenko

In this thesis, we study two closely related directions: robustness and generalization in modern deep learning. Deep learning models based on empirical risk minimization are known to be often non-robust to small, worst-case perturbations known as adversari ...

EPFL2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Efficient and insightful descriptors for representing molecular and material space

Alexander Jan Goscinski

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Mesh-based topology, shape and sizing optimization of ribbed plates

In this paper, we present a new parameterization and optimization procedure for minimizing the weight of ribbed plates. The primary goal is to reduce embodied CO2 in concrete floors as part of the effort to diminish the carbon footprint of the construction ...

Springer2024

Robot Learning using Tensor Networks

Suhan Narayana Shetty

In various robotics applications, the selection of function approximation methods greatly influences the feasibility and computational efficiency of algorithms. Tensor Networks (TNs), also referred to as tensor decomposition techniques, present a versatile ...

EPFL2024

BENIGN LANDSCAPES OF LOW-DIMENSIONAL RELAXATIONS FOR ORTHOGONAL SYNCHRONIZATION ON GENERAL GRAPHS

Nicolas Boumal

Orthogonal group synchronization is the problem of estimating n elements Z(1),& mldr;,Z(n) from the rxr orthogonal group given some relative measurements R-ij approximate to Z(i)Z(j)(-1). The least-squares formulation is nonconvex. To avoid its local minim ...

Siam Publications2024

Violation-aware contextual Bayesian optimization for controller performance optimization with unmodeled constraints

Colin Neil Jones, Wenjie Xu, Bratislav Svetozarevic

We study the problem of performance optimization of closed -loop control systems with unmodeled dynamics. Bayesian optimization (BO) has been demonstrated to be effective for improving closed -loop performance by automatically tuning controller gains or re ...

Elsevier Sci Ltd2024

Few-shot Learning for Efficient and Effective Machine Learning Model Adaptation

Arnout Jan J Devos

Machine learning (ML) enables artificial intelligent (AI) agents to learn autonomously from data obtained from their environment to perform tasks. Modern ML systems have proven to be extremely effective, reaching or even exceeding human intelligence. Altho ...

EPFL2024

Contemporary Logic Synthesis: with an Application to AQFP Circuit Optimization

Siang-Yun Lee

Electronic devices play an irreplaceable role in our lives. With the tightening time to market, exploding demand for computing power, and continuous desire for smaller, faster, less energy-consuming, and lower-cost chips, computer-aided design for electron ...

EPFL2024

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