Sebastian Dick
semodi.bsky.social
Sebastian Dick
@semodi.bsky.social
Machine learning researcher and engineer @ D. E. Shaw Research. QM and ML force fields.
I used to be in favor of single-payer health care in the US. Then I became an inpatient at a NHS hospital for a week.
November 12, 2025 at 6:52 AM
I’ve always silently judged chemists for using the term “induction” instead of polarization. Maybe they were playing the long game after all…
February 4, 2025 at 3:38 AM
Reposted by Sebastian Dick
The first first-author paper of Radek Crha in our group is out! We conduct alchemical free-energy calculations directly at the level of a machine-learned potential. Using our BuRNN scheme for NN/MM calculations opens the way for free energies at QM precision!

#compchem
doi.org/10.1021/acs....
Alchemical Free-Energy Calculations at Quantum-Chemical Precision
In the past decade, machine-learned potentials (MLP) have demonstrated the capability to predict various QM properties learned from a set of reference QM calculations. Accordingly, hybrid QM/MM simulations can be accelerated by replacement of expensive QM calculations with efficient MLP energy predictions. At the same time, alchemical free-energy perturbations (FEP) remain unachievable at the QM level of theory. In this work, we extend the capabilities of the Buffer Region Neural Network (BuRNN) QM/MM scheme toward FEP. BuRNN introduces a buffer region that experiences full electronic polarization by the QM region to minimize artifacts at the QM/MM interface. An MLP is used to predict the energies for the QM region and its interactions with the buffer region. Furthermore, BuRNN allows us to implement FEP directly into the MLP Hamiltonian. Here, we describe the alchemical change from methanol to methane in water at the MLP/MM level as a proof of concept.
doi.org
January 20, 2025 at 5:49 PM
I knew that Bluesky was gonna be here to stay when I realized that this account has made it over from X.
This is Fred. He just found out he can chew his own ear. There aren't actually any rules against it, he checked. 12/10
November 20, 2024 at 2:05 AM
(1/N) Because I've seen this pop up on my feed a lot lately I want to add my own bit re "universal" machine learning force fields. I want to make the argument that any ML potential with range-limited message passing (or attention) cannot be universal.
You try a "universal" machine learning force field and wonder why the wheels start falling off your simulations. A scroll through "homonuclear diatomics" on huggingface.co/spaces/atomi... is informative! #CompChem #CompChemSky
November 18, 2024 at 3:44 PM