165.169 · SE · 3.0 ECTS
Interdisciplinary Foundations of Deep Learning in Chemistry
Machine learning for chemistry lives where several disciplines meet, and so does our group. Yet chemists, physicists, mathematicians, data and computer scientists often find it surprisingly hard to understand each other. In our field, and increasingly in all of computational chemistry, that is something one cannot afford.
That is why we started this seminar: first for our group, then for students, and now for researchers from chemistry, physics, mathematics, data science, computer science, chemical engineering, and more, who are interested in deep learning in chemistry. Every week, we come together to listen, discuss, and work through the foundations each of us is missing, taught by the people who know them best. Alongside talks from our group members and student participants, we invite external guests to share their perspective. Curious what that looks like in practice? Have a look at the schedules of past semesters below.
All sessions are open to the public. You don't need to take the course to join lectures: if a single talk catches your eye, just drop by. Students who want to earn credits register on TISS.
This semester · Winter 2026/27
The first semester open to everyone.
When: Thursdays, 17:00 s.t. (unless stated otherwise)
Where: BC Seminar Room Lehar 01
| Date | Time | Topic | Speaker |
|---|---|---|---|
| Thu 1 Oct | 17:00 s.t. | A Hike on the Potential Energy Surface | Max Kovar Group member |
| Thu 8 Oct | 17:00 s.t. | Thermodynamics of Deep Learning | Konstantin Mark Group member |
| Thu 15 Oct | 17:00 s.t. | Matrix Isolation FTIR | Student |
| Thu 22 Oct | – | No session due to future university budget cuts | |
| Thu 29 Oct | 17:00 c.t. | Designing Cathode Materials | Student |
| Thu 5 Nov | 17:00 s.t. | Solvent-Free Polymer Compounding for Battery Electrolytes | Student |
| Thu 12 Nov | 17:00 s.t. | An ML Workflow to Predict Rate Constants | Student |
| Thu 19 Nov | 17:00 s.t. | Work Backwards to Go Forwards: The Logic of Retrosynthesis | Student |
| Thu 26 Nov | 17:00 s.t. | Semiconductor Band Structure Prediction | Student |
| Thu 3 Dec | 17:00 s.t. | Fundamentals of Large Language Models | Esther Heid Group member |
| Thu 10 Dec | 17:00 s.t. | Bayesian Optimization in Chemistry | Leonard Galustian Group member |
| Thu 17 Dec | 17:00 s.t. | How Do Synthetic Organic Chemists Approach Their Projects? | Sebastian-Felix Fritz Invited |
| Thu 7 Jan | 17:00 s.t. | Conformer Sampling Schemes | Student |
| Thu 14 Jan | 17:00 s.t. | Large Language Models in Chemistry? | Charlotte Gerhaher Group member |
| Thu 21 Jan | 17:00 s.t. | Kinetic Monte Carlo Simulation | Student |
Previous semesters
Summer 2026
The “closed beta”: the group seminar became a course, with ourselves as participants and the first invited talks.
| Date | Topic | Speaker |
|---|---|---|
| Tue 10 Mar | A Hike on the Potential Energy Surface | Max Kovar Group member |
| Tue 17 Mar | Basics of Machine Learning | Jasper De Landsheere Group member |
| Tue 14 Apr | Chemical Representations on a Computer | Jonathan Zheng Group member |
| Tue 21 Apr | Basics of 2D Chromatography | Synnöve Lemke Group member |
| Tue 28 Apr | Highly Accurate Post-Hartree–Fock Methods | Isabel Eder Invited |
| Tue 5 May | Basics of Mass Spectrometry in Synthetic Chemistry | Leon Ganser Group member |
| Tue 12 May | Basics of Statistical Thermodynamics | Student |
| Tue 19 May | Molecular Partition Functions | Martín Otero Lema Invited |
| Tue 26 May | Introduction to Explainable AI | Sebastian Pinter Group member |
| Tue 9 Jun | Solvation Effects in Molecular Modeling | Jonathan Zheng Group member |
| Tue 16 Jun | Conditional Probabilities and Expectation Values | Konstantin Mark Group member |
Summer 2025
The “alpha version”: an internal group seminar, where we taught each other the basics of our fields.
| Date | Topic | Speaker |
|---|---|---|
| Wed 5 Mar | Thermodynamic and Kinetic Products in Synthesis, Thermodynamics Basics | Max Kovar Group member |
| Wed 12 Mar | Bias-Variance Tradeoff | Leonard Galustian Group member |
| Wed 12 Mar | Atomic and Molecular Orbitals and Bonds | Leon Ganser Group member |
| Wed 19 Mar | Hybridization and more Molecular Orbitals | Leon Ganser Group member |
| Wed 26 Mar | Competing Reactions (SN2/E2), Basicity and Nucleophilicity | Max Kovar Group member |
| Wed 2 Apr | Basics of Large Language Models | Esther Heid Group member |
| Wed 16 Apr | Basics of Flow Matching | Konstantin Mark Group member |
| Wed 30 Apr | Basics of Deep Learning | Jasper De Landsheere Group member |
| Wed 7 May | Carbonyl Chemistry, Stereoelectronics | Leon Ganser Group member |
| Wed 7 May | Abstraction in Mathematics | Konstantin Mark Group member |
| Wed 21 May | Out-of-Distribution Generalization | Leonard Galustian Group member |
| Wed 28 May | Quantum Chemistry Basics 1 | Max Kovar Group member |
| Thu 5 Jun | Quantum Chemistry Basics 2 | Max Kovar Group member |
| Wed 11 Jun | Wittig Reactions and Arrow Pushing | Leon Ganser Group member |
| Wed 18 Jun | Thermodynamics (statistical, not phenomenological this time) | Max Kovar Group member |
| Wed 16 Jul | Quantum Chemistry Basics 3 | Max Kovar Group member |