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Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

Biomolecules · Quantitative Biology 2022-12-20 Xin Xia , Yansen Su , Chunhou Zheng , Xiangxiang Zeng

Interactive Machine Learning (IML) seeks to integrate human expertise into machine learning processes. However, most existing algorithms cannot be applied to Realworld Scenarios because their state spaces and/or action spaces are limited to…

Robotics · Computer Science 2024-01-24 Nikolaus Feith , Elmar Rueckert

Bayesian Optimization (BO) is a technique for sample-efficient black-box optimization that employs probabilistic models to identify promising input locations for evaluation. When dealing with composite-structured functions, such as f=g o h,…

Machine Learning · Computer Science 2024-07-11 Natalie Maus , Zhiyuan Jerry Lin , Maximilian Balandat , Eytan Bakshy

Stochastic model predictive control has been a successful and robust control framework for many robotics tasks where the system dynamics model is slightly inaccurate or in the presence of environment disturbances. Despite the successes, it…

Robotics · Computer Science 2022-04-07 Rel Guzman , Rafael Oliveira , Fabio Ramos

A major challenge in robotics is to design robust policies which enable complex and agile behaviors in the real world. On one end of the spectrum, we have model-free reinforcement learning (MFRL), which is incredibly flexible and general…

Robotics · Computer Science 2024-10-01 Jacob Sacks , Rwik Rana , Kevin Huang , Alex Spitzer , Guanya Shi , Byron Boots

In this work we introduce the application of black-box quantum control as an interesting rein- forcement learning problem to the machine learning community. We analyze the structure of the reinforcement learning problems arising in quantum…

Machine Learning · Computer Science 2018-04-16 Moritz August , José Miguel Hernández-Lobato

Classical algorithms in numerical analysis for numerical integration (quadrature/cubature) follow the principle of approximate and integrate: the integrand is approximated by a simple function (e.g. a polynomial), which is then integrated…

Numerical Analysis · Mathematics 2018-06-15 Yuji Nakatsukasa

Model Predictive Control (MPC)-based Reinforcement Learning (RL) offers a structured and interpretable alternative to Deep Neural Network (DNN)-based RL methods, with lower computational complexity and greater transparency. However,…

Systems and Control · Electrical Eng. & Systems 2025-07-15 Hossein Nejatbakhsh Esfahani , Javad Mohammadpour Velni

This work investigates multi-objective imitation learning: the problem of recovering policies that lie on the Pareto front given demonstrations from multiple Pareto-optimal experts in a Multi-Objective Markov Decision Process (MOMDP).…

Machine Learning · Computer Science 2026-05-19 Ziyad Sheebaelhamd , Luca Viano , Volkan Cevher , Claire Vernade

Hyperparameter optimization (HPO) is a necessary step to ensure the best possible performance of Machine Learning (ML) algorithms. Several methods have been developed to perform HPO; most of these are focused on optimizing one performance…

Machine Learning · Computer Science 2022-11-16 Alejandro Morales-Hernández , Inneke Van Nieuwenhuyse , Sebastian Rojas Gonzalez

Bayesian Optimization (BO) is an effective method for finding the global optimum of expensive black-box functions. However, it is well known that applying BO to high-dimensional optimization problems is challenging. To address this issue, a…

Machine Learning · Statistics 2024-02-06 Lam Ngo , Huong Ha , Jeffrey Chan , Vu Nguyen , Hongyu Zhang

Neural Combinatorial Optimization approaches have recently leveraged the expressiveness and flexibility of deep neural networks to learn efficient heuristics for hard Combinatorial Optimization (CO) problems. However, most of the current…

Machine Learning · Computer Science 2022-10-04 Sahil Manchanda , Sofia Michel , Darko Drakulic , Jean-Marc Andreoli

Current approaches to model-based offline reinforcement learning often incorporate uncertainty-based reward penalization to address the distributional shift problem. These approaches, commonly known as pessimistic value iteration, use Monte…

Machine Learning · Computer Science 2025-01-17 Abdullah Akgül , Manuel Haußmann , Melih Kandemir

Learned optimizers (LOs) have the potential to significantly reduce the wall-clock training time of neural networks. However, they can struggle to optimize unseen tasks (meta-generalize), especially when training networks wider than those…

Machine Learning · Computer Science 2026-03-20 Benjamin Thérien , Charles-Étienne Joseph , Boris Knyazev , Edouard Oyallon , Irina Rish , Eugene Belilovsky

There is a long history in machine learning of model ensembling, beginning with boosting and bagging and continuing to the present day. Much of this history has focused on combining models for classification and regression, but recently…

Machine Learning · Computer Science 2024-05-28 Ira Globus-Harris , Varun Gupta , Michael Kearns , Aaron Roth

In this work, we propose a smart idea to couple importance sampling and Multilevel Monte Carlo (MLMC). We advocate a per level approach with as many importance sampling parameters as the number of levels, which enables us to compute the…

Probability · Mathematics 2017-07-10 Ahmed Kebaier , Jérôme Lelong

Over the recent years, reinforcement learning (RL) starts to show promising results in tackling combinatorial optimization (CO) problems, in particular when coupled with curriculum learning to facilitate training. Despite emerging empirical…

Machine Learning · Computer Science 2023-11-07 Runlong Zhou , Zelin He , Yuandong Tian , Yi Wu , Simon S. Du

Large language models (LLMs) have shown impressive success in various applications. However, these models are often not well aligned with human intents, which calls for additional treatments on them; that is, the alignment problem. To make…

Computation and Language · Computer Science 2024-06-24 Jiale Cheng , Xiao Liu , Kehan Zheng , Pei Ke , Hongning Wang , Yuxiao Dong , Jie Tang , Minlie Huang

Regularization techniques are crucial to improving the generalization performance and training efficiency of deep neural networks. Many deep learning algorithms rely on weight decay, dropout, batch/layer normalization to converge faster and…

Machine Learning · Computer Science 2025-05-23 Peng Lu , Ahmad Rashid , Ivan Kobyzev , Mehdi Rezagholizadeh , Philippe Langlais

Model selection is an integral problem of model based optimization techniques such as Bayesian optimization (BO). Current approaches often treat model selection as an estimation problem, to be periodically updated with observations coming…

Machine Learning · Computer Science 2023-08-02 Manisha Senadeera , Santu Rana , Sunil Gupta , Svetha Venkatesh