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A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity…

Machine Learning · Computer Science 2023-12-06 Romain Lacombe , Lucas Hendren , Khalid El-Awady

In real world settings, numerous constraints are present which are hard to specify mathematically. However, for the real world deployment of reinforcement learning (RL), it is critical that RL agents are aware of these constraints, so that…

Machine Learning · Computer Science 2021-05-24 Usman Anwar , Shehryar Malik , Alireza Aghasi , Ali Ahmed

We study a class of constrained reinforcement learning (RL) problems in which multiple constraint specifications are not identified before training. It is challenging to identify appropriate constraint specifications due to the undefined…

Optimization and Control · Mathematics 2024-01-02 Dongsheng Ding , Zhengyan Huan , Alejandro Ribeiro

Fast and accurate prediction of optimal crystal structure, topology, and microstructures is important for accelerating the design and discovery of new materials. A challenge lies in the exorbitantly large structural and compositional space…

Reinforcement Learning (RL) has recently received significant attention from the process systems engineering and control communities. Recent works have investigated the application of RL to identify optimal scheduling decision in the…

Systems and Control · Electrical Eng. & Systems 2022-03-11 Max Mowbray , Dongda Zhang , Ehecatl Antonio Del Rio Chanona

The electromagnetic inverse problem has long been a research hotspot. This study aims to reverse radar view angles in synthetic aperture radar (SAR) images given a target model. Nonetheless, the scarcity of SAR data, combined with the…

Machine Learning · Computer Science 2024-01-03 Yanni Wang , Hecheng Jia , Shilei Fu , Huiping Lin , Feng Xu

This study focuses on the development of reinforcement learning based techniques for the design of microelectronic components under multiphysics constraints. While traditional design approaches based on global optimization approaches are…

Computational Physics · Physics 2025-04-25 Siddharth Nair , Timothy F. Walsh , Greg Pickrell , Fabio Semperlotti

This paper proposes adversarial attacks for Reinforcement Learning (RL) and then improves the robustness of Deep Reinforcement Learning algorithms (DRL) to parameter uncertainties with the help of these attacks. We show that even a naively…

Machine Learning · Computer Science 2017-12-12 Anay Pattanaik , Zhenyi Tang , Shuijing Liu , Gautham Bommannan , Girish Chowdhary

Reward functions are difficult to design and often hard to align with human intent. Preference-based Reinforcement Learning (RL) algorithms address these problems by learning reward functions from human feedback. However, the majority of…

Machine Learning · Computer Science 2023-11-28 Joey Hejna , Dorsa Sadigh

Reinforcement learning (RL) has shown promise in solving various combinatorial optimization problems. However, conventional RL faces challenges when dealing with complex, real-world constraints, especially when action space feasibility is…

Machine Learning · Computer Science 2025-08-12 Jaike van Twiller , Yossiri Adulyasak , Erick Delage , Djordje Grbic , Rune Møller Jensen

Developments in reinforcement learning (RL) have allowed algorithms to achieve impressive performance in highly complex, but largely static problems. In contrast, biological learning seems to value efficiency of adaptation to a…

Artificial Intelligence · Computer Science 2022-05-20 Eric Chalmers , Artur Luczak

Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.…

Machine Learning · Computer Science 2026-02-03 Philipp Hoellmer , Stefano Martiniani

Connector insertion and many other tasks commonly found in modern manufacturing settings involve complex contact dynamics and friction. Since it is difficult to capture related physical effects with first-order modeling, traditional control…

Materials discovery is decisive for tackling urgent challenges related to energy, the environment, health care and many others. In chemistry, conventional methodologies for innovation usually rely on expensive and incremental strategies to…

Machine Learning · Computer Science 2020-06-09 Daniel Schwalbe-Koda , Rafael Gómez-Bombarelli

From higher computational efficiency to enabling the discovery of novel and complex structures, deep learning has emerged as a powerful framework for the design and optimization of nanophotonic circuits and components. However, both…

Machine Learning · Computer Science 2022-09-13 Christopher Yeung , Benjamin Pham , Zihan Zhang , Katherine T. Fountaine , Aaswath P. Raman

Deep Reinforcement Learning (DRL) policies have been shown to be vulnerable to small adversarial noise in observations. Such adversarial noise can have disastrous consequences in safety-critical environments. For instance, a self-driving…

Machine Learning · Computer Science 2024-03-28 Roman Belaire , Pradeep Varakantham , Thanh Nguyen , David Lo

The increasing demand for autonomous systems in complex and dynamic environments has driven significant research into intelligent path planning methodologies. For decades, graph-based search algorithms, linear programming techniques, and…

A cognitive beamforming algorithm for colocated MIMO radars, based on Reinforcement Learning (RL) framework, is proposed. We analyse an RL-based optimization protocol that allows the MIMO radar, i.e. the \textit{agent}, to iteratively sense…

Signal Processing · Electrical Eng. & Systems 2018-11-07 Li Wang , Stefano Fortunati , Maria Sabrina Greco , Fulvio Gini

Providing a suitable reward function to reinforcement learning can be difficult in many real world applications. While inverse reinforcement learning (IRL) holds promise for automatically learning reward functions from demonstrations,…

Machine Learning · Computer Science 2019-10-29 Lantao Yu , Tianhe Yu , Chelsea Finn , Stefano Ermon

Reinforcement learning (RL) is a machine learning paradigm where an autonomous agent learns to make an optimal sequence of decisions by interacting with the underlying environment. The promise demonstrated by RL-guided workflows in…

Cryptography and Security · Computer Science 2022-08-31 Satwik Patnaik , Vasudev Gohil , Hao Guo , Jeyavijayan , Rajendran
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