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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…

生物大分子 · 定量生物学 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…

机器人学 · 计算机科学 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,…

机器学习 · 计算机科学 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…

机器人学 · 计算机科学 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…

机器人学 · 计算机科学 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…

机器学习 · 计算机科学 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…

数值分析 · 数学 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,…

系统与控制 · 电气工程与系统科学 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).…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 统计学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 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…

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…

机器学习 · 计算机科学 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…

概率论 · 数学 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…

机器学习 · 计算机科学 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…

计算与语言 · 计算机科学 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…

机器学习 · 计算机科学 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…

机器学习 · 计算机科学 2023-08-02 Manisha Senadeera , Santu Rana , Sunil Gupta , Svetha Venkatesh