Videos from SMLQC-2023

SMLQC-2023 (The Second International Symposium on Machine Learning in Quantum Chemistry) is over, but we have a collection of videos with the talks!

All SMLQC-2023 videos:… (originally from the conference host’s channel:… – worth subscribing!)

Browse and subscribe to the YouTube channel of SMLQC

Here is the talk by the first speaker Olexandr Isayev on AIMNet 2: A Neural Network Potential to Meet your Neutral, Charged, Organic, & Elemental-Organic Needs:

SMLQC 2023: The 2nd International Symposium on Machine Learning in Quantum Chemistry

The 2nd edition of the International Symposium on Machine Learning in Quantum Chemistry, SMLQC 2023, is approaching and will be held from November 29 to December 1 in Uppsala, Sweden. See the symposium’s website for more information.

The deadline for abstract submission for poster presentations and early-bird registration is 31 October 2023.

SMLQC gathers the theoretical and computational chemists, who use machine learning to accelerate and improve quantum chemical simulations. Many of the leading specialists in this expanding field will be giving invited talks at SMLQC 2023, see

SMLQC is a biannual event and the first edition, SMLQC 2021 in Xiamen, China, was a great success with a selection of inspiring talks available online:

The SMLQC 2023 is organized in five thematic sessions reflecting relevant trends of machine learning application to quantum chemistry.

  1. The first theme is using ML for learning the very core of quantum chemistry – the wavefunction, either via unsupervised or supervised approaches, which can be then used to derive the required molecular and material properties.
  2. The second thematic session is one of the biggest and most mature – applications of ML as a force field which can in turn be employed for such typical simulations as geometry optimizations and dynamics.
  3. The third session is dedicated to highlighting recent progress in improving electronic structure methods with ML.
  4. The fourth theme is more of an applied nature and will deal with advances in ML for molecular engineering and materials discovery with desired quantum chemical properties.
  5. The final, fifth, thematic session will give the stage to highlighting how ML can be used to obtain not just numbers but insights through unsupervised learning and interpretable ML as well as performing analysis of molecular structure through simulating and interpreting spectra.

We are looking forward to seeing you in Uppsala!

The organizing committee:

Roland Lindh, Chao Zhang, and Ignacio F. Galván (Uppsala University, Sweden)

Pavlo O. Dral (Xiamen University, China)

SMLQC-2023: The 2nd International Symposium on Machine Learning in Quantum Chemistry

The second edition of the International Symposium on Machine Learning in Quantum Chemistry will be held in person in Uppsala from 29 Nov. to 1 Dec. 2023. More updates to follow on the Symposium website!

Following the success of the 1st International Symposium on Machine Learning in Quantum Chemistry (SMLQC-2021) held online on Nov. 12–14, 2021 and hosted in Xiamen, China, we are happy to announce that the the next edition will be held in Uppsala, Sweden. We thank its main organizer Prof. Roland Lindh for his generous offer to host SMLQC-2023. Updates will be posted on the Symposium website as well as on Facebook via group Machine learning in chemistry and on Twitter

The International Symposium on Machine Learning in Quantum Chemistry (SMLQC) 29/11 – 1/12, 2023, at Uppsala University, Uppsala, Sweden, will gather theoretical and computational chemists, who use machine learning to accelerate and improve quantum chemical simulations. The symbiosis between machine learning technology and quantum chemistry offer a new ground for novel and impressive leaps forward for computational chemistry – this is the place with the most interesting development potential over the next few years. The themes of the conference include, but will not be limited to, the development of new quantum chemical techniques improved by machine learning, development of new machine learning methods for describing potential energy surfaces and running molecular dynamics, and application of machine learning for description of various physicochemical processes. The organizing committee is pleased to welcome you to participate at the conference, share view with other researchers in the field, to relax and have fun, and to listen to the world leaders in this expanding field of research presenting their recent accomplishments.

You are very welcome!
On behalf of the organizing committee,
Roland Lindh

Organising committee:

Pavlo Dral, Xiamen University, China
Chao Zhang, Uppsala University, Sweden
Ignacio F. Galván, Uppsala University, Sweden
Roland Lindh, Uppsala University, Sweden

SMLQC seminar by Renana Gershoni-Poranne, June 8, 2023

The 8th SMLQC seminar will be given by Renana Gershoni-Poranne on June 8, 2023 (15:00 Paris | 21:00 Beijing | 09:00 New York).


New Representations Enable Interpretable and Generative Deep-Learning for Polycyclic Aromatic Systems


Polycyclic Aromatic Systems (PASs) – molecules made up of multiple aromatic rings – are highly important for a variety of functionalities, in particular organic electronics. The structure-property relationships of PASs have both conceptual and practical implications; understanding them can enable design of new functional compounds and elucidation of reactivity in a broader context.

To investigate these relationships in a data-driven manner, we generated a new database – the COMPAS Project1 – which contains the calculated structures and properties of all polybenzenoid hydrocarbons consisting of up to 11 rings, and a sampling of ~500k PAS molecules consisting of 11 types of aromatic and antiaromatic building blocks.

We also developed and implemented two types of molecular representation to enable machine- and deep-learning models to probe the new data: a) a text-based representation2 and b) a graph-based representation.3 

In addition to their predictive ability, we demonstrate the interpretability of the models that is achieved when using these representations. The extracted insight in some cases confirms well-known “rules of thumb” and in other cases disproves common wisdom and sheds new light on this classical family of compounds. In addition to corroborating domain-experts’ interpretation, the different models also highlight additional relationships that are harder for the human eye to discern.  

Finally, we designed and implemented a generative model, GaUDI,4 that uses our new data and representations to successfully design new PASs with targeted properties. GaUDI achieves exceptionally high validity and manages to generate molecules with properties beyond the distribution of the original data set.


  1. Wahab, A.; Pfuderer, L.; Paenurk, E.; Gershoni-Poranne, R. The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: Cata-Condensed Polybenzenoid Hydrocarbons. J. Chem. Inf. Model. 2022, 62 (16), 3704.
  2. Fite, S.; Wahab, A.; Paenurk, E.; Gross, Z.; Gershoni-Poranne, R. Text-Based Representations with Interpretable Machine Learning Reveal Structure-Property Relationships of Polybenzenoid Hydrocarbons. Journal of Physical Organic Chemistry 2022, e4458.
  3. Weiss, T.; Wahab, A.; Bronstein, A. M.; Gershoni-Poranne, R. Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons. 2022.
  4. Weiss, T.; Cosmo, L.; Yanes, E. M.; Chakraborty, S.; Bronstein, A. M.; Gershoni-Poranne, R. Guided Diffusion for Inverse Molecular Design. ChemRxiv April 5, 2023.

Introduction to the speaker

Renana Gershoni Poranne is an Assistant Professor of Computational Chemistry at the Schulich Faculty of Chemistry at the Technion-Israel Institute of Technology, where she is a Branco Weiss Fellow, Horev Fellow, and Alon Scholarship recipient. Her appointment began in October 2021.

Before joining the faculty at the Technion, Renana was a Senior Scientist (Group Leader) in the group of Prof. Dr. Peter Chen at the Laboratorium für Organische Chemie at the ETH Zürich. Her promotion to Senior Scientist and Lecturer in July 2017 followed a two-year post-doctoral period (as a VATAT postdoctoral fellow) in the same group. She completed her PhD studies under the supervision of Prof. Amnon Stanger in the Schulich Faculty of Chemistry at the Technion, working on elucidation of the properties of aromatic compounds and developing methodologies for the identification and quantification of aromaticity in polycyclic aromatic hydrocarbons. Prior to that, she received her MSc Summa cum Laude for her work on functionlization of corannulene in the group of Prof. Ehud Keinan.

Renana’s research interests lie in the field of computational physical organic chemistry, with particular emphasis on development of methods and tools for better understanding of the physical properties and reactivity of organic and organo-metallic compounds. The work in her group ranges from investigation of fundamental molecular properties and concepts—such as aromaticity, dispersion, metallophilic interactions, catalysis, and mechanism elucidation—to application of machine-learning and deep-learning models for molecular design of novel polycyclic aromatic systems and discovery of structure-property relationships.

How to join

Join Zoom Meeting

Meeting ID: 860 0442 2973 

Passcode: 703098

Recordings of the 4th SMLQC seminar are now available, Speaker Daniel Schwalbe-Koda 

The 4th seminar was given by Daniel Schwalbe-Koda on Adversarial Sampling and Extrapolation Trends in NN Potentials. The 1st part of the seminar was a Lecture ( followed by a 2nd part with hands-on Tutorial ( Recordings are also embedded below.

To get updated

Recordings of the 3rd SMLQC seminar are now available, Speaker Pascal Friederich

The 3rd seminar was given by Pascal Friederich on ML for Simulation, Understanding, and Design of Molecules and Materials. The 1st part of the seminar was a Lecture ( followed by the 2nd part with hands-on Tutorial ( Recordings are also embedded below.

To get updated