#COMPCHEM

Advisor Alice Walker with PhD candidate Anita H Adams

Congratulations to Anita H. Adams, of the Walker Lab on her successful 4th year talk - "Precision Engineering of Near-Infrared and Red Fluorophores.” Well done, Anita! #wsuchemistry #compchem #chemsky

GitHub - grimme-lab/g-xtb: Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite). | Thomas Froitzheim I am very happy to share that we have just released a new and improved version of our g-xTB model — now finally with fully analytic gradients! It took another nine months after the first g-xTB releas...

G-xTB with gradients is now out! #compchem
www.linkedin.com/posts/thomas...

#Publication review #compchem 💡Rethinking AI architecture for molecular simulations

A simple transformer-based model challenges the role of physical constraints in molecular dynamics simulations.

More: t1p.de/0k8gc

@tuberlin.bsky.social @fraunhoferhhi.bsky.social #AI #research #compchemsky 💻⚗️

The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry | ChemRxiv Recent advances in deep learning have improved benchmark performance for chemical property prediction, yet reliable transfer to new chemical domains remains limited. A contributing factor is that many models treat molecules primarily as static graphs, ...

The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states | ChemRxiv Physics-inspired machine learning (ML) models can be categorized into two classes: those relying solely on three-dimensional structure and those incorporating electronic information. In this work, we benchmark both classes for predicting quantum-chemical ...

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Comparing ML models in small molecule drug discovery To start the post I'll share a photo that I took in 2012 of incense sticks at the Truc Lam pagoda near Da Lat. Not long after taking this ph...

I've reviewed Ash et al (2025) Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery JCIM 65:9398-9411 DOI: 10.1021/acs.jcim.5c01609 #cheminformatics #CompChem #ML #AI #QSAR #QSPR #DrugDesign #chemsky 🧪
fbdd-lit.blogspot.com/2026/04/comp...

ChemShell for Biomolecular Simulations

The ChemShell team will be running a one day training workshop on QM/MM simulations for biomolecules on Thursday 4th June at Daresbury Laboratory, sponsored by CCPBioSim.

For more information and to register, please visit: www.ccpbiosim.ac.uk/chemshell2026

#compchem #ChemSky

moTSart: Accelerating Automated Transition State Search with Generative Models in a Low-Data Regime | ChemRxiv Transition states (TSs) are first-order saddle points on the potential energy surface, and thus the highestenergy structure on the (multi-step) minimum-energy reaction pathway that corresponds to a chemical reaction, determining the rate at which it ...

moTSart: Accelerating Automated Transition State Search with Generative Models in a Low-Data Regime | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Curated digital datasets of acid dissociation constants in dipolar aprotic solvents | ChemRxiv The acid dissociation constant is a key thermodynamic property, but large compilations of highly trustworthy data in non-aqueous solvents are scarce. This work presents a newly-digitized compilation, with corrections, of pK a data published originally by ...

Curated digital datasets of acid dissociation constants in dipolar aprotic solvents | ChemRxiv #compchem chemrxiv.org/doi/full/10....

🧪 MMDG at Chemist Con Greece!
Electra Manoura & Charalampos Livas presented their work on MOFs, sharing inspiring talks and great science. 👏
#MOF #CompChem #PhD #MMDG

Is it incorrect to answer my record player? Sorry, I’m a computational chemist. #compchem

The contributed talk abstract submission deadline for the 8th @thomasyoungcentre.bsky.social Energy Materials Workshop has been extended to next Wednesday the 22nd of April 2026. Get your abstracts for talks in now. #compchem

What is the "‡" symbol meaning in a reaction mechanism? I was studying hydroboration from Clayden's Organic Chemistry [1, p. 1281] and the transition state had “‡” symbol in the upper right corner of the activated complex: We know that this is not the...

chemistry.stackexchange.com/questions/13... #compchem

When I posted this yesterday, BlueSky broke. I'm sorry! I didn't realise I'd so much power at my fingertips. Please repost and hope it doesn't happen again. @pwk2024.bsky.social @dublincityuni.bsky.social @researchireland.ie #PostDocJobs #chemsky #cheminformatics #CompChem

#VISTAtalks on #CompChem
Wed 22 Apr, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

* Fang, Fudan Univ: Instanton simulations of nuclear quantum effects
* Shakiba, Univ at Buffalo: TSH methods in long-time nonadiabatic dynamics

quantum-dynamics-hub.github.io/VISTA/

An end-to-end framework for reactivity in heterogeneous catalysis - Nature Chemical Engineering This study presents a framework for the automated generation of reaction networks in heterogeneous catalysis. Powered by state-of-the-art machine learning models, the framework enables the investigati...

In case you missed it, Núria López and colleagues report on the automated generation of reaction networks in heterogeneous catalysis. The capabilities of its kinetic module are shown by simulating Fischer–Tropsch networks with 37,000 reactions. #ChemSky #CompChem

www.nature.com/articles/s44... (OA)

Postdoctoral Researcher, 4 years. Cheminformatics/CUDA - Dublin City University, Dublin, Ireland job with Dublin City University | 41069 You will use a combination of CUDA, Python and C++ to develop pharmacophore-based tools to screen the human proteome for bioactive compounds

Looking to work with a #postdoc in @dublincityuni.bsky.social on a @researchireland.ie FFP-P funded 4-year position #compchem #DrugDesign #pharmacophore across the pocketome. Please repost. Job advert here: tinyurl.com/3vx6ux2y. @dcu-lsi.bsky.social #ML #cheminformatics #CompChem #ChemJobs #chemsky

ML Expert / Senior Scientist, II

Opportunity in #AI-enabled #DrugDiscovery at AbbVie (North Chicago IL USA) ref: R00143116 #ML #cheminformatics #CompChem #ChemJobs #chemsky 🧪
careers.abbvie.com/en/job/ml-ex...

Lucas Bao and Zhenfei Liu in Schaap Hall

Thank you to Lucas Bao for visiting #wsuchemistry today and giving a seminar on everything from electrons to ensembles in predictive chemistry. #compchem #chemtalk #ChemSky

So grateful for this award, and for the chance to present our group's research at ACS in the Fall! #compchem #chemsky

OpenEye Outstanding Junior Faculty Award in Computational Chemistry The ACS COMP OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award program provides $1,000 to up to four outstanding tenure-track junior faculty members to present their work in COMP div...

Alice Walker has received the OpenEye outstanding junior faculty award for 2026 from the American Chemical Society Division of Computers in Chemistry. Congratulations, @arwalker.bsky.social! #wsuchemistry #compchem #ChemSky

www.acs-comp.org/awards/the-c...

Inverse Design of Inorganic Compounds with Generative AI Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property p...

Inverse Design of Inorganic Compounds with Generative AI
arxiv.org/abs/2604.11827 #compchem

PhD Position in Quantum Trajectory Methods for Open Quantum Systems PhD position in Marseille on quantum trajectory methods for open quantum systems, with emphasis on coding, scientific software development, and scalable simulations. Strong background in physics, theo...

PhD opportunity in Marseille: Quantum Trajectory Methods for Open Quantum Systems.

I'm looking for a candidate with a strong background in #physics, #compchem, or #appliedmath for a coding-heavy project involving scalable simulations.

Details:
euraxess.ec.europa.eu/jobs/428189

New study highlights how QSAR can support ecotoxicological assessment of pesticides against Ephemera vulgata.

Paper: doi.org/10.1016/j.sc...
Check AlvaDesc at: alvascience.com/alvadesc/

#QSAR #Ecotoxicology #Cheminformatics #SustainableChemistry #alvaDesc #compchem #chemsky

VIAMD now supports reading DCD trajectory files.
You can load and analyze trajectories directly within VIAMD as with other formats by first dropping a pdb file followed by a dcd trajectory. Give it a try and let me know what you think! github.com/scanberg/via...

#VIAMD #MolecularDynamics #Compchem

Eddie the extension cord eater, an amigurumi pattern I crocheted. If you're wondering why you can't find the extension cords in your lab, he is likely the answer

I haven't posted anything #compchem for a while, so everybody, please meet Eddie the extension cord eater. When working in the lab, I could never find an extension cord. It wasn't until a few weeks ago that I realized Eddie was the reason 😂 Should we start a #ChemistsWhoCrochet thread? 🧶🧪

Efficient implementation of analytical Raman intensities In this study, we report an analytical derivative implementation of static polarizability gradients, needed for the prediction of Raman spectra, in the ORCA pro

Analytical #Raman intensities are one of the notable new features of #ORCA 6.1 (MPI Kofo & FACCTs). Check the implementation paper by Frank Neese and Petra Pikulová.

doi.org/10.1063/5.03...

Manual on Raman simulations:

www.faccts.de/docs/orca/6....

#Spectroscopy #CompChem #QuantumChem

From Full Dynamic to Pure Static: A Family of $GW$-Based Approximations We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson formulation, we generate a family of approximations that interpolates between the standard $GW$ approximation to purely static effective single-particle Hamiltonians. This framework enables a controlled investigation of the role of dynamical effects and particle-hole coupling in the description of ionization potentials. Within this unified formalism, the hole and particle branches can be selectively decoupled through downfolding strategies into reduced one-particle spaces. By benchmarking the different members of this hierarchy on molecular ionization energies, we assess their accuracy, numerical robustness, and algorithmic complexity. We demonstrate that consistently derived partially static schemes can yield reliable quasiparticle energies while significantly simplifying the underlying eigenvalue problem. We further introduce a novel static Hermitian self-energy obtained as the static limit of this hierarchy. Despite its conceptually distinct origin, it produces results remarkably close to those of qs$GW$, thereby providing an alternative static route toward partial self-consistency.

arxiv.org/abs/2604.08350 #compchem

Exploring chemistry and catalysis by biasing skewed distributions via deep learning - Nature Communications Predicting chemical reactions remains a challenge. Here, the authors present Loxodynamics, a machine learning method that uses statistical skewness to automatically discover reaction pathways in complex systems without prior knowledge.

🔬🤖 How can we explore chemical reactions without guessing the pathway first?

Zhang & Piccini introduce Loxodynamics: a deep‑learning approach that uses the skewness of molecular motion to automatically find reaction pathways.

www.nature.com/articles/s41...

#ScienceSky #CompChem #MachineLearning

🔬 This tenure-track position is roughly comparable to an #assistantprofessor at a US university or to a #newinvestigator position at Max Planck Institutes in Germany.

See more ► www.uochb.cz/en/open-posi... ⤵️

#openposition #iocbprague #iocb #compchem