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Synthesizable molecular design (also known as synthesizable molecular optimization) is a fundamental problem in drug discovery, and involves designing novel molecular structures to improve their properties according to drug-relevant oracle…

Machine Learning · Computer Science 2026-05-07 Dannong Wang , Jintai Chen , Yingzhou Lu , Minjie Shen , Lulu Chen , Zhiding Liang , Tianfan Fu , Xiao-Yang Liu

In this paper, the trajectory optimization problem for a multi-aerial base station (ABS) communication network is investigated. The objective is to find the trajectory of the ABSs so that the sum-rate of the users served by each ABS is…

Signal Processing · Electrical Eng. & Systems 2019-07-02 Behzad Khamidehi , Elvino S. Sousa

With the increasing penetration of distributed energy resources, distributed optimization algorithms have attracted significant attention for power systems applications due to their potential for superior scalability, privacy, and…

Systems and Control · Electrical Eng. & Systems 2022-05-09 Sihan Zeng , Alyssa Kody , Youngdae Kim , Kibaek Kim , Daniel K. Molzahn

Data in real-world application often exhibit skewed class distribution which poses an intense challenge for machine learning. Conventional classification algorithms are not effective in the case of imbalanced data distribution, and may fail…

Machine Learning · Computer Science 2019-01-08 Enlu Lin , Qiong Chen , Xiaoming Qi

Finite element discretizations of problems in computational physics often rely on adaptive mesh refinement (AMR) to preferentially resolve regions containing important features during simulation. However, these spatial refinement strategies…

Computational Engineering, Finance, and Science · Computer Science 2022-09-27 Corbin Foucart , Aaron Charous , Pierre F. J. Lermusiaux

In reinforcement learning, an agent interacts sequentially with an environment to maximize a reward, receiving only partial, probabilistic feedback. This creates a fundamental exploration-exploitation trade-off: the agent must explore to…

Quantum Physics · Physics 2026-03-27 Josep Lumbreras , Ruo Cheng Huang , Yanglin Hu , Marco Fanizza , Mile Gu

Optimized control of quantum networks is essential for enabling distributed quantum applications with strict performance requirements. In near-term architectures with constrained hardware, effective control may determine the feasibility of…

Scalable trapped-ion quantum computing is commonly realized with modular chips that feature distinct zones with specific functionalities, such as storage, state preparation, and gate execution. To execute a quantum circuit, the ions must be…

A new approach for efficiently exploring the configuration space and computing the free energy of large atomic and molecular systems is proposed, motivated by an analogy with reinforcement learning. There are two major components in this…

Chemical Physics · Physics 2018-04-18 Linfeng Zhang , Han Wang , Weinan E

Despite strong performance in numerous applications, the fragility of deep learning to input perturbations has raised serious questions about its use in safety-critical domains. While adversarial training can mitigate this issue in…

Machine Learning · Statistics 2021-11-01 Alexander Robey , Luiz F. O. Chamon , George J. Pappas , Hamed Hassani , Alejandro Ribeiro

Robust Reinforcement Learning aims to find the optimal policy with some extent of robustness to environmental dynamics. Existing learning algorithms usually enable the robustness through disturbing the current state or simulating…

Machine Learning · Computer Science 2020-06-02 Linfang Hou , Liang Pang , Xin Hong , Yanyan Lan , Zhiming Ma , Dawei Yin

This work presents a technique for learning systems, where the learning process is guided by knowledge of the physics of the system. In particular, we solve the problem of the two-point boundary optimal control problem of linear…

Systems and Control · Electrical Eng. & Systems 2021-05-03 Vasanth Reddy , Hoda Eldardiry , Almuatazbellah Boker

Distributed learning is an effective way to analyze big data. In distributed regression, a typical approach is to divide the big data into multiple blocks, apply a base regression algorithm on each of them, and then simply average the…

Machine Learning · Computer Science 2017-08-08 Zhengchu Guo , Lei Shi , Qiang Wu

We consider the problem of scheduling in constrained queueing networks with a view to minimizing packet delay. Modern communication systems are becoming increasingly complex, and are required to handle multiple types of traffic with widely…

Machine Learning · Computer Science 2021-05-04 Mohammani Zaki , Avi Mohan , Aditya Gopalan , Shie Mannor

Computing the ground state of interacting quantum matter is a long-standing challenge, especially for complex two-dimensional systems. Recent developments have highlighted the potential of neural quantum states to solve the quantum…

Disordered Systems and Neural Networks · Physics 2025-07-03 Ao Chen , Markus Heyl

Inspired by applications in optimal control of semilinear elliptic partial differential equations and physics-integrated imaging, differential equation constrained optimization problems with constituents that are only accessible through…

Optimization and Control · Mathematics 2020-08-26 Guozhi Dong , Michael Hintermueller , Kostas Papafitsoros

Unmanned Surface Vehicles technology (USVs) is an exciting topic that essentially deploys an algorithm to safely and efficiently performs a mission. Although reinforcement learning is a well-known approach to modeling such a task,…

Machine Learning · Computer Science 2020-03-24 Mohammad Etemad , Nader Zare , Mahtab Sarvmaili , Amilcar Soares , Bruno Brandoli Machado , Stan Matwin

The endeavor of artificial intelligence (AI) is to design autonomous agents capable of achieving complex tasks. Namely, reinforcement learning (RL) proposes a theoretical background to learn optimal behaviors. In practice, RL algorithms…

Machine Learning · Computer Science 2022-09-27 Firas Jarboui , Ahmed Akakzia

Disorder in condensed matter and atomic physics is responsible for a great variety of fascinating quantum phenomena, which are still challenging for understanding, not to mention the relevant dynamical control. Here we introduce proof of…

Disordered Systems and Neural Networks · Physics 2022-03-01 Tang-You Huang , Yue Ban , E. Ya. Sherman , Xi Chen

Training a deep neural network to maximize a target objective has become the standard recipe for successful machine learning over the last decade. These networks can be optimized with supervised learning, if the target objective is…

Machine Learning · Computer Science 2025-05-12 Bernhard Jaeger , Andreas Geiger