Ganna (Anya) Gryn’ova 🇺🇦
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grynova.bsky.social
Ganna (Anya) Gryn’ova 🇺🇦
@grynova.bsky.social
Associate Professor of Computational Chemistry, University of Birmingham
https://www.grynova-ccc.org/
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Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others.
Please send any other relevant resources my way, I’ll be maintaining this deck.
Other
3.  G. Gryn’ova , T. Bereau, C. Müller, P. Friederich, R. C. Wade, A. Nunes-Alves, T. A. Soares, K. Merz Jr.,  EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput...
www.grynova-ccc.org
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
🎓 Applications are open for the IMAT Centre for Doctoral Training at @oxfordchemistry.bsky.social & @oxfordmaterials.bsky.social!

Among many exciting topics, have a look at our projects P10 and P13, both combining MLIPs and #compchem with close experimental collaborations: imatcdt.chem.ox.ac.uk
Home | IMAT CDT
imatcdt.chem.ox.ac.uk
November 11, 2025 at 11:29 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
Come and join us at Birmingham making cages for catalysis. We have a fully funded PhD studentship (UK home fees only) to start in 2026. Very happy to discuss this project, which can be tailored to suit a candidate's interests. Please get in touch if you are interested #chemsky
🧠 Come to Birmingham! We have a 3.5-year PhD studentship available in my group to start in September 2026 working on the synthesis of organic macrocycles and cages with a focus on applications in catalysis. Happy to discuss informally via email. UK home fees only. www.findaphd.com/phds/project...
Developing novel molecular hosts for catalysis in confined spaces at University of Birmingham on FindAPhD.com
PhD Project - Developing novel molecular hosts for catalysis in confined spaces at University of Birmingham, listed on FindAPhD.com
www.findaphd.com
October 29, 2025 at 3:47 PM
In last week’s #JournalClub, Stiv Llenga discusses the power of #xAI in #chemistry, feat. Müller, Doyle, @pschwllr.bsky.social @andrew.diffuse.one , Ruffin, and others www.grynova-ccc.org/journal-club...
October 28, 2025 at 6:02 PM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
looks like the Borg cube is attacking the moon with small-molecule based cutting beams
New paper out! Collab between my student Elin and colleagues at NASA JPL, to be included in a special PUI issue of ACS Omega. We are looking into possible prebiotic chemistry on ocean worlds like Enceladus and optimized MALDI for model ocean ocean world solns. #chemsky

pubs.acs.org/doi/10.1021/...
Sample Preparation for MALDI-TOF Mass Spectrometry of Model Prebiotic Reactions in Simulated Ocean World Environments
The prebiotic potential of ocean worlds such as Europa and Enceladus, while not well constrained, is vital in the search for potential life elsewhere. To better understand this potential, laboratory studies provide experimental insight into the chemical environment(s) of ocean worlds and any constraints to hold prebiotically relevant systems. However, simulated ocean world solutions present a technical challenge for analytical techniques such as mass spectrometry (MS), as the high saline content required for simulating ocean world environments results in ion suppression and reduced sensitivity. Here, we compare three sample preparation techniques, C4 ZipTips, C18 ZipTips, and on-plate washing, for matrix-assisted laser desorption/ionization – time-of-flight (MALDI-TOF) MS of saline solutions similar to environments expected in ocean worlds. We determined that using C18 ZipTips was optimal when paired with 2,5-dihydroxybenzoic acid (DHB) matrix, whereas on-plate desalting was optimal when paired with α-cyano-4-hydroxycinnamic acid (CHCA) matrix. The methodology described here presents simple, low-volume sample preparation strategies for MALDI-TOF MS of model prebiotic reactions in saline solutions.
pubs.acs.org
October 22, 2025 at 6:22 PM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
📣 We’re hiring! The Stanford Chemistry Department is now accepting applications for a Lecturer in Chemistry, with the appointment set to begin on September 1, 2026.

For more info: chemistry.stanford.edu/news/we-are-...

#StanfordChemistry #ChemistryLecturer #AcademicCareers #Hiring #LecturerJobs
We are hiring for a Lecturer in Chemistry | Chemistry
The Stanford Chemistry Department invites applications for a Ph.D.-level Lecturer position to begin September 1, 2026 to join a team of 4 other Lecturers in the Department. The candidate should have a...
chemistry.stanford.edu
October 17, 2025 at 5:53 PM
Do you use chemical #ML to discover #molecules and #materials? Then you cannot miss the 2nd Chemical Compound Space Conference (CCSC) in March 2026 in Munich. We had fantastic time organising the 1st one last year, no doubt the 2nd will deliver! Early-bird register till 15.11. ccsc2026.github.io//
CCSC 2026
Chemical Compound Space Conference 2026
ccsc2026.github.io
October 20, 2025 at 3:04 PM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
The Otto Diels Institute of Organic Chemistry is searching for a new head of our Spectroscopy Unit. This is a really exciting permanent position with the leadership responsibility and even the option to conduct independent research. #chemsky #NMR
October 20, 2025 at 8:38 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...
pubs.acs.org
October 17, 2025 at 9:32 PM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
I did the tests. It's hilarious, two protons bind with an equilibrium distance of ~ 0.7 A. xTB does not make that mistake!
1/2Just came across this preprint discussing #ML potentials' failure even for H2.

In my course, I have been showing this to my students already for many years, with both astonishing examples of failures of popular foundational ML models and tutorials on how to solve them.

arxiv.org/abs/2509.26397
Are neural scaling laws leading quantum chemistry astray?
Neural scaling laws are driving the machine learning community toward training ever-larger foundation models across domains, assuring high accuracy and transferable representations for extrapolative t...
arxiv.org
October 17, 2025 at 2:48 PM
I had a blast presenting our work with @mollart.bsky.social and @michelle-ernst.bsky.social on #COF and #MOF at the vdW/L Discussions! Thank you Alex and Mirela for having me!
October 17, 2025 at 8:21 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
Can generative AI be trusted to draw chemical structures? Not yet, according to two chemists who want to see the community take a tough stance against its use.
The chemistry community should ban drawing chemical structures with generative AI, chemists warn
AIs like Microsoft's Copilot, Google's Gemini and OpenAI's ChatGPT still make serious errors rendering structural formulae
www.chemistryworld.com
October 15, 2025 at 9:41 AM
Great opening of vdW/L Discussions by Jean-Pierre Djukic at a great venue @uni.lu #compchem
October 15, 2025 at 11:48 AM
Today’s #JournalClub from Gregor discusses accurate and affordable composite #DFT (3c) methods for molecules and materials from @grimmelab.bsky.social #compchem www.grynova-ccc.org/journal-club...
October 9, 2025 at 2:38 PM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
#ChemPhD #PhDfellowships

Jana Roithova is hiring a PhD student for "Reaction mechanisms in organometallic chemistry"
www.roithova-group.com/hiring/
Hiring | Roithová Group
PhD Candidate. Reaction mechanisms in organometallic chemistry (1.0 FTE) Faculty of Science, Radboud University Application deadline: 31 October 2025
www.roithova-group.com
October 6, 2025 at 10:00 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
Please check this announcement for an early-career group leader, hosted jointly by our cluster of excellence RESOLV and the MPI Kofo. The thematic focus should be on catalysis: jobs.ruhr-uni-bochum.de/jobposting/4...
Early Career Research (ECR) Group Leader position (m/f/d) with the thematic focus on “Catalysis” within the Cluster of Excellence RESOLV
jobs.ruhr-uni-bochum.de
October 2, 2025 at 1:54 PM
Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others.
Please send any other relevant resources my way, I’ll be maintaining this deck.
Other
3.  G. Gryn’ova , T. Bereau, C. Müller, P. Friederich, R. C. Wade, A. Nunes-Alves, T. A. Soares, K. Merz Jr.,  EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput...
www.grynova-ccc.org
October 1, 2025 at 3:45 PM
No better way to kick off the #SusML workshop in Dresden than with a talk by Anatole von Lilienfeld on the magnificent 7 of #chemical #ML!
September 29, 2025 at 7:56 AM
Very proud of newly minted Dr. Fedorov @chemwedding.bsky.social who successfully defended his PhD thesis on #machine_learning for organic electrode materials this week @hitsters.bsky.social @uniheidelberg.bsky.social
September 26, 2025 at 7:32 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉

𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
September 11, 2025 at 2:27 PM
Our symposium on #ML for #materials at #IMRC2025 went great - big thanks to my fellow co-organisers Huziel Sauceda and @gabrielmerino.bsky.social, and 👏🏻 to the amazing speakers Claudia Draxl, Alex Tkatchenko, Qian Yang, Valentin Vassilev-Galindo, and others. Proud to reach gender parity in talks!
August 20, 2025 at 7:15 PM
@clarakirkvold.bsky.social and I are proudly representing @uobchemistry.bsky.social and enjoying excellent science at the #IMRC2025
August 20, 2025 at 4:52 PM
Gotta love the condescending AIsplaining #LLMfail
August 20, 2025 at 11:13 AM
Excellent talk by @clarakirkvold.bsky.social at #IMRC33 on our PHuN new representation for #ML on ordered #materials #MOFs #COFs, preprint coming very soon!
August 19, 2025 at 3:08 PM
#IMRC33 opens in warm, sunny, and very humid Cancún!
August 18, 2025 at 12:26 AM
Reposted by Ganna (Anya) Gryn’ova 🇺🇦
Become my colleague!!! We are recruiting in a junior faculty level. Junior Professor for Theoretical Chemistry of Macromolecular and Supramolecular Systems
#simulations #theory #noneqsys #assistantprofessor #chemjob
Thank you for sharing this.

berufungsportal.uni-mainz.de/ausschreibun...
August 14, 2025 at 6:19 AM