You are cordially invited to attend the biweekly Brookhaven AI Mixer (BAM). BAM includes one short talk on AI research happening at BNL, followed by an open mixer. The first half hour will consist of presentations that will be available via ZOOM, and the second half hour will be for in person only networking.
We meet once a month at noon in CDSD's Training Room (building 725, room 2-124) to learn about interesting AI methods and applications, engage with potential collaborators, prepare for pending FASST funding calls, and build a community of AI for Science at BNL.
Multilayer machine-learning framework for screening catalytic activity and selectivity
Abstract: Machine learning (ML) studies based on quantum chemical datasets have emerged as a powerful tool for accelerating catalyst discovery. However, their potential applications remain limited by high costs, low data quality, and restricted reliability. Here, we report a multilayer binary classification framework (MLBC) for screening catalytic performance in multistep processes with ML models. Key features include low-cost synthetic data generation via kinetic Monte Carlo simulations, high-quality data that capture catalytic behavior under reaction conditions, robust treatment of imbalanced data distributions, and descriptor selection that enhances reliability and interpretability. Using carbon dioxide (CO 2 ) hydrogenation to methanol (CH 3 OH) on copper (Cu)-based catalysts as a case study, the MLBC framework outperforms conventional ML models by demonstrating high reliability and strong generalization in classifying systems with activity and methanol selectivity exceeding those of Cu. In addition, feature analysis reveals that control over the critical transition steps between competing pathways governs activity and selectivity in CO 2 hydrogenation.
In addition to our speaker, we will have a number of CDS staff in attendance with expertise in AI methods and applications including image analysis, foundation models development, and inverse problem solving.
Biography: Dr. Wenjie Liao is a research associate in the Chemistry Division at Brookhaven National Laboratory, where he develops computational and machine-learning approaches to understand and improve heterogeneous catalysts. He earned his Ph.D. from Stony Brook University. His research focuses on identifying active sites, mapping reaction pathways, and predicting catalyst performance, with the goal of accelerating the discovery of more efficient catalysts for energy and chemical transformations.
Location: CDS, Bldg. 725, Training Room
Join ZoomGov Meeting: https://bnl.zoomgov.com/j/1604383624?pwd=ffQ5cUPNxTI7nzClKQO6cnsNbhF9Vf.1
Meeting ID: 160 438 3624
Passcode: 558449
Please Note: Due to a funding shortfall, we are for the time being no longer able to provide pizza and sodas for these events. We will have coffee though, and all are of course welcome to bring their lunch.
