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 every other Tuesday 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.

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.

AI-Driven Physics-Informed Phase Retrieval from a Single X-ray

Abstract: X-ray phase-contrast imaging enables the visualization of weakly absorbing or low-contrast structures and plays an important role in materials, biological, and energy research. Conventional X-ray holography and phase-retrieval techniques typically require multiple intensity measurements acquired at different propagation distances to recover phase information, increasing acquisition time, radiation dose, and experimental complexity. In this work, we present an AI-driven, physics-informed approach for phase retrieval using only a single X-ray intensity measurement. The method adapted a generative neural network as an inverse reconstruction engine, with physical models of X-ray wave propagation embedded directly into the optimization process. This allows phase and absorption information to be recovered from a single hologram without relying on paired, unpaired, or simulated training datasets. By combining physical constraints with self-supervised AI reconstruction, the approach achieves stable and quantitative results across a wide range of imaging conditions. The results demonstrate how physics-informed AI can reduce experimental requirements and enable data-efficient, automated phase retrieval for next-generation X-ray imaging workflows.

Biography: Xiaogang Yang is a computational scientist in the Data Analysis & Workflow Integration group at NSLS-II, focusing on AI development for X-ray imaging, data analysis, and automated workflows. He earned his PhD from Delft University of Technology, completed his postdoctoral research at Argonne National Laboratory, and previously held a tenured position at PETRA III (DESY).

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.

Abstract:
Artificial intelligence (AI)-based methods and computational materials science continue to make inroads into accelerated materials design and development. I will review Al-enabled advances made in the subfield of polymer informatics, with a particular focus on the design of application-specific practical polymeric materials. I will describe exemplar design attempts within a few critical and emerging application spaces, including materials designs for storing, producing, and conserving energy, and those that can prepare us for a sustainable economy powered by recyclable and/or biodegradable polymers. Al- powered workflows help efficiently search the staggeringly large chemical and configurational space of materials, using modern machine-learning (ML) algorithms to solve forward and inverse materials design problems. A practical informatics-based design protocol involves creating a set of application-specific target property criteria, building ML model predictors for those relevant target properties, enumerating or generating a tangible population of viable polymers, and selecting candidates that meet design recommendations. The protocol will be demonstrated for several energy and sustainability-related applications. Finally, I will offer an outlook on the lingering obstacles that must be overcome to achieve widespread adoption of informatics-driven protocols in industrial-scale materials development.

Speaker Bio:
Prof. Ramprasad is the Regents' Entrepreneur, Michael E. Tennenbaum Family Chair and Georgia Research Alliance Eminent Scholar in the School of Materials Science & Engineering at the Georgia Institute of Technology. He is also the CEO and co-founder of Matmerize, Inc. His area of expertise is the development and application of computational and machine learning tools to accelerate sustainable materials development aimed at energy production, storage and utilization. Prof. Ramprasad received his B. Tech. in Metallurgical Engineering at the Indian Institute of Technology, Madras, India, an M.S. degree in Materials Science & Engineering at the Washington State University, and a Ph.D. degree also in Materials Science & Engineering at the University of Illinois, Urbana-Champaign.
Prof. Ramprasad is a Fellow of the Materials Research Society, a Fellow of the American Physical Society, an elected member of the Connecticut Academy of Science and Engineering, and the recipient of the Alexander von Humboldt Fellowship and the Max Planck Society Fellowship for Distinguished Scientists. He has authored or co-authored over 300 peer-reviewed journal articles, 8 book chapters and 8 patents, and has delivered over 300 invited talks at Universities and Conferences worldwide. He is a member of the Editorial Advisory Boards of npj Computational Materials, ACS Materials Letters and Journal of Physical Chemistry A/B/C. He created and chaired the inaugural 2022 Gordon Research Conference on Computational Materials Science and Engineering.

Location: Room 301, Engineering Building

To truly understand human language, we must look at words in the context of the human generating the language. Factors such as demographics, personality, modes of communication, and emotional states have shown to play a crucial role in NLP models pre-LLMs era. Steps of mathematically defining the inclusion of human context in language modeling and more will be discussed with Nikita Soni, a PhD student at Stony Brook University co-advised by H. Andrew Schwartz and Niranjan Balasubramanian. She is the lead organizer of the workshop on human-centered large language modeling.

Please register for the STEM Speaker Series Zoom event here

Please RSVP for the STEM Speaker Series in-person event here

Abstract: Large Language Models (LLMs) have revolutionized how people interact with knowledge, offering unprecedented opportunities to accelerate the pace of scientific discovery. In this talk, I will discuss my research on the synergy between LLMs and scientific knowledge--specifically how these models extract, induce, and verify knowledge to automate the research lifecycle. First, I will cover our work on improving knowledge extraction from vast scientific literature, focusing on enabling models to comprehend long documents in a cost-efficient and comprehensive manner. I will describe a novel paradigm for representing document-level structured information as question-answer pairs and how we address the challenges of long-context understanding by leveraging global context through retrieval-augmented modeling. Next, I present our pioneering work on using LLMs for new scientific hypothesis generation. We introduce a framework employing reinforcement learning with fine-grained reward modeling and adaptive controllers.
This approach balances novelty, feasibility, and effectiveness to generate inspiring and actionable research hypotheses. Finally, I will discuss work on the first LLM Scientist for machine learning research. I will demonstrate how LLMs can move beyond hypothesis generation to participate in the execution and validation of scientific hypotheses, ensuring that the discovered knowledge is not only innovative but also grounded and verified.

Bio: Xinya Du is a tenure-track assistant professor at UT Dallas Computer Science Department. He earned a Ph.D. degree from Cornell University and was a Postdoctoral Research Associate at the University of Illinois (UIUC). He has also worked at Microsoft Research, Google Research, and Allen Institute AI. His research is on large language models, deep learning, and their applications in science.His work has been published in leading NLP and ML conferences (ACL, ICLR, NeurIPS). His research has received multiple recognitions, including a Best Paper Award at AAAI AI for Research and a Best Poster Award at ICML AI for Science workshop. His work was included in the list of Most Influential ACL Papers and has been covered by major media like New Scientist. He was named a Spotlight Rising Star in Data Science by the University of Chicago and is the recipient of several prestigious awards, including the Amazon Research Award, Cisco Research Award, Open Philanthropy Award, and the NSF CAREER Award.

Location: NCS 120


Abstract: In high-dimensional data spaces, vast empty regions often exist where no known data points are present. These empty spaces are not merely gaps but hold untapped potential for discovering novel configurations, optimizing parameters, and improving decision-making processes. However, traditional exploration techniques struggle to identify and leverage these regions due to the curse of dimensionality. To address this, we introduce the Empty Space Search Algorithm (ESA), a scalable, physics-inspired method that systematically identifies and explores these uncharted voids. ESA operates by modeling the data space as a dynamic system, using a repulsion-attraction mechanism to locate optimal empty space configurations (ESCs) without requiring exhaustive search. Building upon ESA, we present GapMiner, a visual analytics system that integrates human-in-the-loop AI to iteratively refine and validate ESCs. GapMiner combines parallel coordinate visualization, interactive optimization, and deep learning-based predictive modeling to enhance the efficiency of empty space exploration. This methodology has broad applications, including accelerating convergence in evolutionary algorithms through a more diverse initial population, optimizing adversarial learning strategies, and discovering novel parameter configurations in reinforcement learning. Our approach demonstrates that empty space is not just an absence of data but a frontier for new possibilities in high-dimensional problem-solving.
Bio: Xinyu Zhang received his B.E. in Computer Science from Shandong University, Taishan College, in 2019. He is currently a final-year Ph.D. candidate in the Department of Computer Science at Stony Brook University, advised by Prof. Klaus Mueller. His research focuses on multivariate data analysis, scientific visualization, and reinforcement learning. He has published multiple papers in top-tier journals and conferences, including IEEE TVCG and NeurIPS.
*this seminar will be held in person (food provided on a first come, first serve basis), and online (zoom link below)!
Topic: IACS Student Seminar Speaker: Xinyu Zhang
Time: Feb 26, 2025 12:00 PM Eastern Time (US and Canada)
Join Zoom Meeting
https://stonybrook.zoom.us/j/91848218975?pwd=lfITFa61GaXZ2Wsa1B1OnbLQMmXvOE.1

Meeting ID: 918 4821 8975
Passcode: 027337



Abstract: The current approach to materials design, driven by strategic experimentation and supported by physics-based simulation across relevant scales, has been the standard for decades. While the theoretical component in this workflow provides valuable understanding of material behavior, it often fails to deliver actionable guidance for implementation. Advances in artificial intelligence and machine learning (AI/ML), together with high-performance computing (HPC), now offer a viable pathway to close this gap and accelerate both discovery and process optimization. This presentation will outline practical approaches for integrating AI/ML with HPC-enabled, high-throughput computation to explore high-dimensional search spaces. Examples will include the development of engineering alloys for extreme environments, the use of neural networks to rapidly improve computational thermodynamic models, and vapor processing optimization for the manufacturing of ultra-high-temperature ceramics. I will highlight how scientific insight and domain expertise remain essential for translating surrogate model predictions into impactful outcomes. Finally, I will conclude with current challenges and future opportunities for AI/HPC-driven materials research.

Speaker: Dongwon Shin
This seminar will be held in person and online

Join Zoom Meeting: https://stonybrook.zoom.us/j/93730374357?pwd=YDLJ7ELqOQnTZEQhlN8Pa4TuhaiFK8.1
Prof. Eugene A. Feinberg, from the Department of Applied Mathematics and Statistics, presents, Recent Developments in Markov Decision Processes Relevant to AI on April 4 at 4p. The talk discusses recent developments in Markov Decision Processes potentially relevant to artificial intelligence. These developments include complexity estimations for exact and approximate algorithms, decision making with incomplete information and multiple criteria, and continuity properties of optimal values and expectations. Dr. Eugene A. Feinberg is currently Distinguished Professor in the Department of Applied Mathematics and Statistics at Stony Brook University. He is an expert on applied probability, stochastic models of operations research, Markov decision processes, and on industrial applications of operations research and statistics. He has published more than 150 papers and edited the Handbook of Markov Decision Processes. His research has been supported by NSF, DOE, DOD, NYSTAR (New York State Office of Science, Technology, and Academic Research), NYSERDA (New York State Energy Research and Development Authority) and by industry. He is a Fellow of INFORMS (The Institute for Operations Research and Management Sciences) and has received several awards including 2012 IEEE Charles Hirsh Award for developing and implementing smart grid technologies, 2012 IBM Faculty Award, and 2000 Industrial Associates Award from Northrop Grumman. Dr. Feinberg is an Associate Editor for Mathematics of Operations Research and for Applied Mathematics Letters. He is an Area Editor for Operations Research Letters. Refreshments will be provided
Abstract: Robot control has evolved from optimization-based controllers---precise but task-specific---through deep reinforcement learning's learned policies, to Vision-Language-Action (VLA) models that leverage pretrained vision-language backbones for language-conditioned manipulation across diverse tasks.
Despite their promise, VLAs exhibit a critical limitation: they function primarily as trajectory learners rather than skill learners. Recent evaluations reveal that VLAs often fail when faced with even minor variations in object initialization or environmental conditions, suggesting they memorize specific trajectories rather than acquiring generalizable manipulation skills. Attempts to address this through 3D spatial representations have shown limited success, indicating that the missing component may be more fundamental than geometric understanding alone.
This work argues that World Models (WMs)---internal representations that predict future states given actions---constitute the missing piece for robust VLA systems. We present one completed contribution and two ongoing investigations.
We developed a dual-layer world model for human-robot interaction that anticipates both physical scene evolution and latent human preferences for assistive tasks. Building on these foundations, we present ongoing work probing VLA internal representations to verify implicit world model existence, and propose a WM-VLA integration approach operating in the native visual domain through embedding prediction and image decoding.
Together, these contributions and investigations establish a foundation for WM-VLA systems, pointing toward robust, generalizable robot policies.
Speaker: Jason Qin
Location: NCS 220

Abstract: As intelligent systems become more integrated into human environments, fostering trustworthy human-AI collaboration presents a pressing challenge. In this talk, I examine the interplay between an agent's performance and social dynamics in shaping trust in human-AI interactions. My approach combines testbed development, behavioral prototyping, and user study design to create controlled experimental setups that capture real-world interaction complexities, such as ambiguity, multi-agent dynamics, and conflicting goals.

I illustrate this with a recent VR study on multi-user interaction with an autonomous vehicle (AV). Moving beyond dyadic interactions, the study probes human perspectives from the roles of a pedestrian, driver, and AV passenger, all interacting with the AV simultaneously at an ambiguous all-way stop sign intersection. We compare interactions with efficient and prosocial AV behavior strategies, revealing diverging trust perceptions and preferences across user roles. These insights inform a broader research trajectory focused on balancing performance with social considerations in designing trustworthy human-AI collaborations.

Bio: JiHyun Jeong is a postdoctoral researcher at Cornell University working on human-computer interaction and human-robot interaction. Her research develops prototypes and methods to explore performance and social factors that influence collaboration and trust between humans and artificial agents. She holds a Ph.D. and MPS in Information Science from Cornell University, and a BSc in Computer Science and Engineering from Korea University. She is a recipient of an honorable mention for best paper at DIS.

Zoom: https://stonybrook.zoom.us/j/98738234619?pwd=djJFQXBWbkpmblZDT25zNlVMYWpCQT09

Meeting ID: 987 3823 4619
Passcode: 474618