We are delighted to welcome you to our AIchemy Hub’s monthly webinar series.
This month’s talks:
Assistant Prof. Dr. Esther Heid – TU Wien
Talk Title: Flow Matching for Chemical Reaction Modeling
Machine learning has become a powerful tool for predicting and designing molecular properties, materials, and chemical reactions. While traditional quantum chemical methods provide accurate transition states and reaction barriers, they remain computationally prohibitive for high-throughput applications. Recent advances in generative modeling, particularly flow matching, offer a promising alternative, enabling rapid prediction of three-dimensional molecular geometries or transition state structures from simple graph inputs. In this talk, I will present our work on applying flow matching to multiple challenges in reaction modeling: generating transition state geometries, predicting reaction barrier heights, steering outputs to satisfy geometric constraints like chirality, and extending these methods to excited-state chemistry. I will discuss how these approaches achieve orders-of-magnitude speedups while maintaining near-quantum-chemical accuracy, and evaluate their practical impact when embedded in automated library generation pipelines with or without continuous learning strategies.
ECR Speaker: TBC
Talk Title: TBC
Following the presentations, there will be time for questions from the audience.
Speakers
Asst. Prof. Esther Heid
Assistant Professor for Machine Learning for Sustainable Chemistry
ECR Speaker:TBC
Speaker Nominations
We welcome suggestions from the community for both our main speaker talks and Early Career Researcher talks (ECR – defined as late-stage PhD or postdocs).
The aim of these webinars is to cover a range of topics in digital chemistry, including general purpose robotic systems, high-throughput automation, closed-loop and human-in-the-loop workflows, generative AI, multi-fidelity AI, reinforcement learning, and optimisation (this is not an exhaustive list).
Please fill out the form below to suggest or nominate potential speakers. Self-nominations are also encouraged.