4 papers
High-Throughput Computational Exploration of MOFs for Short-Chain PFAS Removal
Mengru Zhang, Satyanarayana Bonakala, Taku Watanabe +2
Short-chain per- and polyfluoroalkyl substances (PFASs) are increasingly replacing regulated long-chain PFASs, yet they remain challenging to remove from water due to their high pe…
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Satyanarayana Bonakala, Mohammad Wahiduzzaman, Taku Watanabe +2
High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force F…
Discovering Avoidable Planner Failures of Autonomous Vehicles using Counterfactual Analysis in Behaviorally Diverse Simulation
Daisuke Nishiyama, Mario Ynocente Castro, Shirou Maruyama +7
Automated Vehicles require exhaustive testing in simulation to detect as many safety-critical failures as possible before deployment on public roads. In this work, we focus on the…
Behaviorally Diverse Traffic Simulation via Reinforcement Learning
Shinya Shiroshita, Shirou Maruyama, Daisuke Nishiyama +6
Traffic simulators are important tools in autonomous driving development. While continuous progress has been made to provide developers more options for modeling various traffic pa…