Ganna (Anya) Gryn’ova 🇺🇦

Our perspective, Connecting the concepts of quantum state tomography and molecular representations for machine learning", is now published in Digital Discovery🎉
Here, we explore how ideas from quantum state tomography can inform representation learning in molecular ML
🔗 doi.org/10.1039/D5DD...
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Multi-Solvent Graph Neural Network for Reduction Potential Prediction Across the Chemical Space Reduction potentials of redox-active molecules and materials are essential descriptors of their performance as catalysts, antioxidants, electrode materials, etc. For a given species, its practical applications often span a range of solvent environments, which profoundly impact its redox properties. In this work, we present a message passing graph neural network architecture with a Set Transformer readout trained on ca. 20,000 reduction potentials of chemically diverse closed- and open-shell organic redox-active molecules (the “ReSolved” data set), computed using a rigorously benchmarked density functional theory procedure. The predictor model affords high accuracy with mean absolute errors of ca. 0.2 eV and is uniquely able to generalize to previously unseen solvents. We couple this architecture with an evolutionary algorithm to inverse-design synthetically accessible candidate molecules with target reduction potentials for several battery-related practical applications.

Excited to share ReSolved - a #GNN for predicting #redox potentials of organic molecules in diverse #solvents, by @chemwedding.bsky.social pubs.acs.org/doi/10.1021/...

Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis Understanding structure–property relationships in ordered functional materials is essential for their rational design and optimisation. Fragment-based approaches relating materials’ properties to thos...

DeCOFpose is an automatic #fragmentation tool for covalent organic #frameworks - whether you want to analyse, fragment, or reconstruct them! Great work with @chemwedding.bsky.social and @michelle-ernst.bsky.social pubs.rsc.org/en/content/a...

Job advertisement of the University of Bayreuth  - Chair of Physical Chemistry V: Theory and Machine Learning Fixed-Term Research Associate (m/f/d, E13 TV-L, 67%) in the field of Machine Learning for Materials Chemistry

📢 We're hiring a PhD student in ML for Materials Chemistry at Uni Bayreuth! Apply if you're into atomistic simulations and the intersections between physics, chemistry and ML.

We offer a great environment in one of the nicest towns in Germany. Apply here: bit.ly/4aPBgE9.

#compchem #chemsky

The #JournalClub from Lewis was an early bday present for me as it discusses one of my absolute favourite fundamental phenomena in chemical #reactivity - #catalysis by #electric_field! www.grynova-ccc.org/journal-club...

US applications for prestigious European research grants surge Rush for funds to relocate laboratories to Europe is latest sign of a US brain drain.

I've written two @nature.com stories this week looking at whether EU efforts to lure US scientists are working 🧪

They are: the number of US applicants wanting to take up ERC grants has doubled. www.nature.com/articles/d41...

This infographic titled "The Women of the Periodic Table" highlights ten women and their contributions to element discovery. A central periodic table marks specific elements in green and orange, with lines connecting them to names and portraits. Featured scientists include Marie Curie (polonium, radium), Marguerite Perey (francium), and Clarice Phelps (tennessine). It traces history from early pioneers like Harriet Brooks to modern teams including Dawn Shaughnessy and Darleane Hoffman.

Today is the #InternationalDayOfWomenAndGirlsInScience 👩‍🔬 This graphic highlights women of the periodic table, the elements they discovered, and the two elements named after women.

Plenty more graphics on women in chemistry here: www.compoundchem.com/category/wom...

#ChemSky 🧪

As we celebrate "International Day of Women and Girls in Science" today, ACE Energy Letters recognizes these outstanding scientists for their impactful contributions to energy research. Read their inspiring stories
pubs.acs.org/doi/10.1021/...
pubs.acs.org/page/aelccp/...

Let’s keep at it 💪💃

Great news for UoB and for me @johnmlindner.bsky.social www.birmingham.ac.uk/news/2026/un...

Another #tbt: celebrating festive season with my amazing group!

The Next Generation of AI Chemists: a programme for penultimate-year UK-based undergrads from underrepresented backgrounds (women, gender minorities, LGBTQ+, ethnic minority, disability, carers, low socioeconomic background, first in family to uni). #chemsky
aichemy.ac.uk/next-generat...

And the most recent #JournalClub on interpreting the #PXRD patterns of covalent organic #frameworks #COF by @mollart.bsky.social based on Lotsch group’s paper www.grynova-ccc.org/journal-club...

#JournalClub on #SKALA density functional from @jeanquertinmont.bsky.social www.grynova-ccc.org/journal-club...

#JournalClub on #SKALA density functional from @jeanquertinmont.bsky.social www.grynova-ccc.org/journal-club...

With some delay today is a #tbt of latest #JournalClub entries from our group. First off, understanding and evaluating #uncertainty in #MLIP by @clarakirkvold.bsky.social www.grynova-ccc.org/journal-club...

With some delay today is a #tbt of latest #JournalClub entries from our group. First off, understanding and evaluating #uncertainty in #MLIP by @clarakirkvold.bsky.social www.grynova-ccc.org/journal-club...

Latest #JournalClub by Liza Surzhikova visiting us from TU Braunschweig is on #activelearning and its uses in #chemistry www.grynova-ccc.org/journal-club...

🎓 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

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

*Rudin

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...

Oh this is so cool!!! The best I ever managed was this “graphene” for a TOC image.

looks like the Borg cube is attacking the moon with small-molecule based cutting beams

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...

📣 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

Same… it’s easy to ignore the generic ones and the ones addressing me as Dear Sir, but lately so many genuine ones and with a good fit to me research:(

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//

Leitung der Spektroskopischen Abteilung (m/w/d) am Otto Diels-Institut für Organische Chemie Das Otto Diels-Institut für Organische Chemie der Christian-Albrechts-Universität zu Kiel sucht zum 01.01.2026 auf Dauer eine fachlich versierte und engagierte Persönlichkeit als Leitung der Spektroskopischen Abteilung (m/w/d). Die regelmäßige wöchentliche Arbeitszeit entspricht der einer Vollbeschäftigung (z.Z. 38,7 Stunden). Die Eingruppierung erfolgt bei Vorliegen der tariflichen und persönlichen Voraussetzungen in die Entgeltgruppe 14 TV-L. Ihre Aufgaben: Als Leitung der Spektroskopischen Abteilung übernehmen Sie eine zentrale Funktion zur Sicherstellung der analytischen Infrastruktur für Forschung und Lehre in der Organischen Chemie. Dazu gehören: Fachliche und organisatorische Leitung der Spektroskopischen Abteilung des Instituts mit einem hochmodernen Gerätepool (NMR-, Massenspektrometrie, IR-, Fluoreszenz-, HPLC-Analytik u. a.) Sicherstellung des laufenden Servicebetriebs und der Datenverarbeitung für sämtliche Forschungsgruppen am Institut sowie für die Lehre im Bachelor- und Masterstudium Führung und Entwicklung des technischen Personals einschließlich Dienstplanung, Fortbildungskoordination und Personalgesprächen Mitwirkung an Forschungsprojekten innerhalb des Instituts und aktive Unterstützung wissenschaftlicher Vorhaben durch methodische Expertise Initiierung eigener wissenschaftlicher Projekte sowie Mitwirkung an der Ausbildung im Rahmen des BSc- und Masterstudiengangs Akquise externer Analyseaufträge zur Unterstützung der Finanzierung der Betriebskosten Strategische Weiterentwicklung der Abteilung durch kontinuierliche Modernisierung und Mitwirkung bei der Beantragung von Großgeräten

Ihr Profil Abgeschlossenes wissenschaftliches Hochschulstudium der Chemie und eine Promotion, idealerweise im Bereich der Organischen oder Analytischen Chemie Umfassende Kenntnisse und mehrjährige praktische Erfahrung in der Anwendung spektroskopischer Verfahren, insbesondere NMR- und Massenspektrometrie Erfahrung in der Geräteverantwortung sowie Befähigung zur Organisation einer analytischen Abteilung inkl. Datenverarbeitung Führungserfahrung sowie die Fähigkeit zur Motivation und Weiterentwicklung von Mitarbeitenden Kommunikationsstärke und Teamfähigkeit im interdisziplinären Forschungsumfeld Sehr gute Deutsch- und Englischkenntnisse in Wort und Schrift (beides mind. C1-Level) Erfahrung in der Drittmittelakquise ist wünschenswert Wir bieten Eine verantwortungsvolle, abwechslungsreiche Tätigkeit mit großem Gestaltungsspielraum an einem international sichtbaren Institut Zugang zu einem hochwertigen Gerätepark und Mitwirkung an modernsten analytischen Entwicklungen Ein motiviertes, kollegiales Umfeld in einem aktiven Forschungskontext Möglichkeit zur eigenen Forschung und akademischen Weiterentwicklung Arbeitsplatzsicherheit im öffentlichen Dienst mit den Vorteilen einer Universitätsstruktur Die Hochschule ist bestrebt, den Anteil von Wissenschaftlerinnen in der Forschung und Lehre zu erhöhen und fordert deshalb entsprechend qualifizierte Frauen nachdrücklich auf, sich zu bewerben. Frauen werden bei gleichwertiger Eignung, Befähigung und fachlicher Leistung vorrangig berücksichtigt. Ihre vollständige Bewerbung mit den üblichen Unterlagen (Anschreiben/Motivationsschreiben, Lebenslauf, Zeugnisse) senden Sie bitte in einer pdf-Datei bis zum 16.11.2025 an Frau Prof. Dr. Thisbe K. Lindhorst unter tklind@oc.uni-kiel.de.

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

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...

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

I did the tests. It's hilarious, two protons bind with an equilibrium distance of ~ 0.7 A. xTB does not make that mistake!