AI Innovation Institute

Johannes Hachmann, University of Buffalo Assistant Professor of Chemical Engineering presents Making Machine Learning Work in Chemistry

The use of modern machine learning, informatics and data mining approaches is a relatively new development in the chemical and materials domain. These techniques have been exceedingly successful in other application fields, and since there is no fundamental reason why they should not have a similarly transformative impact on chemical and materials research, there is now a concerted effort by the community to introduce data science in this new context. However, adapting techniques from other application domains for the study of chemical and materials systems requires a substantial rethinking and redevelopment of the existing methods.

In this presentation, we will discuss our work on designing advanced, physics-infused neural network architectures, the fusion of unsupervised clustering with supervised regression for local ensemble models, active and transfer learning techniques, bootstrapping approaches to minimize our training data footprint, methods to increase the applicability domain of data-derived models and automated hyperparameter optimization.

Biosketch: Johannes Hachmann is an Assistant Professor of Chemical Engineering at the University at Buffalo (UB), the Director of the Engineering Science in Data Science graduate program, a Core Member of the UB Computational and Data-Enabled Science and Engineering graduate program, and a Faculty Member of the New York State Center of Excellence in Materials Informatics. He earned a Dipl.-Chem. degree (2004) after undergraduate studies at the universities of Jena and Cambridge, M.Sc. (2007) and Ph.D. (2010) degrees in Chemistry from Cornell University, and he conducted postdoctoral research at Harvard University before joining the UB faculty in 2014. The research of the Hachmann Group fuses (first-principles) molecular and materials modeling with virtual high-throughput screening and modern data science (i.e., the use of database technology, machine learning and informatics) to advance a data-driven discovery and rational design paradigm in the chemical and materials disciplines. One of the centerpieces of the group's efforts is the creation of an open, general-purpose software ecosystem for the data-driven design of chemical systems and the exploration of chemical space. This work was recognized with a 2018 NSF CAREER Award.

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: AI agents are increasingly deployed in complex, interactive environments, yet their runtime remains a major bottleneck for training, evaluation, and real-world use. Typical agent behavior unfolds sequentially, where each action requires an API call that can incur substantial latency. For example, a game of chess between two state-of-the-art agents can take hours. We introduce speculative actions, a lossless acceleration framework for general agentic systems. Inspired by speculative execution in microprocessors and speculative decoding in LLM inference, our method uses faster models to predict likely future actions and executes them in parallel, committing only when predictions match. We evaluate speculative actions across gaming, e-commerce, and web search environments, and additionally study a lossy extension in an operating systems setting. Across domains, we achieve up to 55% next-action prediction accuracy, translating into substantial latency reductions. Finally, we present a cost-latency analysis that formalizes the tradeoff between speculative breadth and time savings. This analysis enables principled tuning and selective branch launching, to ensure multi-branch speculation delivers practical speedups without prohibitive cost growth.

Speaker: Kehan Qi

Location: Old Computer Science Building - CS2311

Last day of finals for 2019 Fall Semester: https://www.stonybrook.edu/commcms/registrar/registration/exams

The New York Academy of Sciences Presents AI for Materials: From Discovery to Production - A Virtual Symposium

Event Description: This interdisciplinary symposium covers the application of artificial intelligence (AI) throughout the entire life cycle of new materials -- from materials simulations and synthesis to translating research into high-volume industrial production.

Event Link & Registration: nyas.org/AI4Materials2020

Abstract: Formalization of mathematics is the process by which pen-and-paper mathematics is translated into a strict chain of logical deductions down to the axioms of mathematics. The subject has seen renewed interest in the last decades thanks to the development of computer systems called proof assistants, which make this feasible in practice.
There have now been several examples of high-profile mathematical results which have been formalized. In principle, any mathematical domain is accessible. However, existing projects are skewed towards algebra instead of analysis. Notable exceptions are a project which formalized enough of Gromov's convex integration theory to deduce Smale's sphere eversion theorem and the ongoing project to formalize Carleson's convergence theorem for Fourier series.
This workshop will bring together formalization experts and interested mathematicians to give a new impulse to formalization of analysis (in a very broad sense), and to develop abstractions and tools to deduplicate effort.

Application Information: ICERM welcomes applications from faculty, postdocs, graduate students, industry scientists, and other researchers who wish to participate. Some funding may be available for travel and lodging. Graduate students who apply must have their advisor submit a statement of support in order to be considered.

The deadline to apply for this workshop is January 24, 2026.

https://icerm.brown.edu/program/topical_workshop/tw-26-ttfa