We are pleased to announce the launch of Seminars on Machine Learning in Quantum Chemistry and Quantum Computing for Quantum Chemistry (SMLQC) that are flexible online lectures and tutorials for highlighting recent developments and providing hands-on experience on the title topics as well as networking opportunities. SMLQC sessions are organized to bridge Symposia on Machine Learning and Quantum Chemistry, the first one held in 2021 in Xiamen, China (online) and the second one to be held in 2023 in Uppsala, Sweden (hybrid). The real-time interaction is enabled via a dedicated Slack workspace which already has many researchers active in the title fields.
Format
Format is flexible with roughly biweekly sessions online usually divided into two sections:
– Scientific section
focused on recent developments which can be, e.g., highlighting recently published papers.
Talks are limited to 20 min so that people can attend them during their “coffee break”. The question part will be up to 5 min if scientific section is followed by a tutorial session where the speaker can elaborate more on the questions. Otherwise, if no tutorial session is given, then question part will be open until the speaker or participants give up.
– Tutorial/hands-on section
dedicated to providing instructions on program use and practical understanding of the underlying ML theory. The materials used in the talks (e.g., Jupyter notebooks, Python scripts, etc.) could be made available for the participants via GitHub, Google Colab, etc. or the SMLQC website under the allowance of the speaker. No strict time limitations but we recommend up to 1 hour.
We particularly encourage and give platform to young researchers (e.g., postdocs, PhDs, etc.) to give seminars.
All our sessions will also have break out rooms in Zoom where participants can have further exchange or fix some specific problems during hands-on session.
If speakers agree, the seminars will be recorded and uploaded on SMLQC YouTube channel.
Organizers
Current organizers in alphabetic order:
Soon, organizers will be joined by more specialists with diverse expertise.
Speakers
Speakers are invited by the organizing committee and can be selected according to the suggestions of SMLQC participants, e.g., via voting in our Slack workspace. Self-nominations are also encouraged!
SMLQC seminar by Arif Ullah, February 2, 2023
The first speaker will be Dr. Arif Ullah.
Feb. 2, 2023 (15:00 Paris | 22:00 Beijing | 09:00 New York)
Quantum Dissipative Dynamics with Machine Learning
Abstract
In this talk, I will present our work on Machine Learning based Quantum Dissipative Dynamics methods such as AIQD[1] and OSTL[2]. I will also talk about our recently released MLQD package (GitHub) and QDDSET-1 (GitHub) database. The talk will be followed by a tutorial demonstrating the applicability of our methods on our MLatom@XACS cloud computing platform.
- Arif Ullah*, Pavlo O. Dral*, Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics, Nat. Commun. 2022, 13, 1930. DOI: 10.1038/s41467-022-29621-w. (blog post)
- Arif Ullah*, Pavlo O. Dral*, One-shot trajectory learning of open quantum systems dynamics, J. Phys. Chem. Lett. 2022, 13, 6037–6041. DOI: https://doi.org/10.1021/acs.jpclett.2c01242 | (blog post)
SMLQC seminar by Max Pinheiro Jr, February 16, 2023
The 2nd speaker will be Dr. Max Pinheiro Jr.
Feb. 16, 2023 (15:00 Paris | 22:00 Beijing | 09:00 New York)
Discovering patterns in nonadiabatic molecular dynamics with machine learning:
the ULaMDyn package
How to join
Join Zoom Meeting
https://zoom.us/j/86004422973?pwd=WjNKQlEydmdFL3hJbUx4NjByYjVJZz09
Meeting ID: 860 0442 2973
Passcode: 703098