These are the hashes i follow: Collection of hashes that are important for the areas that i work
#chemsky #compchem #cheminformatics #machinelearning #drugdiscovery #bioinformatics #deeplearning #neuralnetwork #networks #biological #DeepLearning #ML #LargeLanguageModels #ML #MachineLearning

Exploring Reaction Condition Space with Expert-Informed Representation Learning | ChemRxiv The selection of appropriate reaction conditions is paramount in chemical synthesis and can greatly impact the success of experimental campaigns. Machine learning models for reaction outcome prediction have focused primarily on reactant representations, ...

Exploring Reaction Condition Space with Expert-Informed Representation Learning | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Always start from the 7th column.

#compchemsky #compchem

Always happy to see what the #compchem community has been up to 😍 #CompChemSky 🧪⚗️

ORCA Meets Python─The ORCA Python Interface OPI The ORCA program suite is one of the most widely used quantum chemistry software packages. It features a wide range of electronic structure methods and algorithms for the prediction of molecular chemi...

Our paper on the #ORCA #Python Interface OPI is published in #JCTC!

pubs.acs.org/doi/full/10....

Check it out and join the OPI community.

OPI on GitHub: github.com/faccts/opi
OPI documentation: www.faccts.de/docs/opi/docs

#FACCTs #OPI #CompChem #QuantumChem #ScientificSoftware #OpenSource

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes | ChemRxiv The recently disclosed machine learning interatomic potential (MLIP) universal models for atoms (UMA) can be used to evaluate the energy and structures of transition metal catalyzed reactions. UMA, due to extensive training, has the potential to act as an ...

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Stochastic tensor contraction for quantum chemistry Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in conte...

New highlight: Stochastic tensor contraction for quantum chemistry
(Monte Carlo Meets Coupled Cluster: Slashing the Cost of CCSD(T)) www.compchemhighlights.org/2026/03/stoc... #compchem

AI-Predicting Compound Affinity. We Aren't There Yet.

The #ItP view on #ML binding affinity prediction #DrugDesign #MedChem #CompChem #cheminformatics #AI #chemsky 🧪

“Unfortunately, we don’t spend much time on Easy Mode in the wonder drug factories”

www.science.org/content/blog...

FACCTs at the Analytica, Munich. Hall A3, Booth 503-1.

Visit our team at the Analytica in Munich to learn more about our latest software solutions. We’re looking forward to connecting and exchanging with you.

Hall A3,
Booth 503-1

#FACCTs #analytica2026 #CompChem #QuantumChem #Workflows #Automation #AI #AnalyticChem #ORCA #WEASEL #TOUCAN

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding The reliable determination of transition states (TSs) benefits from second-order information for robust convergence and validation, but the computational expense of Hessians prohibits their routine us...

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding
arxiv.org/abs/2603.21323 #compchem

Our #webinar on the AQUA-DUCT solvent-tracking software is tomorrow!

🗓️ 24 March 2026, 15:00 CET
✍️ bioexcel.eu/igfo

Join us!

#ComputerSimulation #biomolecules #structure #compchem #drugdiscovery

Finding Transition States with NEB-TS - ORCA 6.1 TUTORIALS

Thorsten Gressling will give a presentation on the combination of #ParamusAI and #ORCA for "𝘈𝘶𝘵𝘰𝘮𝘢𝘵𝘦𝘥 𝘙𝘦𝘢𝘤𝘵𝘪𝘰𝘯 𝘔𝘦𝘤𝘩𝘢𝘯𝘪𝘴𝘮 𝘋𝘪𝘴𝘤𝘰𝘷𝘦𝘳𝘺 𝘸𝘪𝘵𝘩 𝘖𝘙𝘊𝘈 𝘢𝘯𝘥 𝘈𝘐 𝘈𝘨𝘦𝘯𝘵𝘴" at the ACS Spring in Atlanta.

Check out NEB-TS in our tutorial: www.faccts.de/docs/orca/6....

#FACCTs #QuantumChem #CompChem #AI #ACS2026

Taming T-REX: A Canonical Language for Geometry-Aware Generative Design of Transition-Metal Complexes | ChemRxiv Canonical string representations have transformed organic cheminformatics, yet transition-metal complexes (TMCs) lack an equivalent that captures coordination geometry, stereochemistry, and donor topology. We introduce Trans-pair Relations EXpression (T-...

Taming T-REX: A Canonical Language for Geometry-Aware Generative Design of Transition-Metal Complexes | ChemRxiv chemrxiv.org/doi/full/10.... #compchem

Will Quantum Computing actually transform #drug discovery? In the age of AI, why are we still betting on Quantum & GPU-accelerated HPC? We’ve just released our whitepaper detailing how the synergy of #QuantumComputing #MachineLearning & #HPC enables quantum-accurate simulations. #compbio #compchem

a man with glasses and suspenders is standing in front of a group of people and says science !! ALT: a man with glasses and suspenders is standing in front of a group of people and says science !!

Good news from the Quantum Chemistry group of @ua.es

The local call for funding situated (again!) among the top-3 best performers, a classification strictly based on publications indexed (Web of Science)

@chemortuno.bsky.social

#theochem #compchem #quantumchem

Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments Metalated nitriles are organometallic chameleons in solution, existing as a structural duality of N- and C-metalated species exhibiting specific reactivities. With density functional theory (DFT) cal...

#compchem Computational Experiments Probing the Adaptability of the [NCCH2]− Electronic Structure to Various Bonding Environments. (J. Rio, H. Gérard, collab; J.F. Brière) chemistry-europe.onlinelibrary.wiley.com/doi/full/10....

A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping In this work, we discuss decoherence, frustrated hops and internal consistency in surface-hopping-based methodologies. We demonstrate that moving away from an independent-trajectory picture is the str...

#compchem A Coupled-Trajectory Strategy for Decoherence, Frustrated Hops and Internal Consistency in Surface Hopping (F. Agostini)
pubs.acs.org/doi/abs/10.1...

Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital Method A new formulation of the many-body expansion of the electron density expressed in terms of the wave function data is developed in the framework of the fragment molecular orbital (FMO) method for the p...

#compchem Noncovalent Interactions in Solvated Proteins and Protein Crystals Studied with the Fragment Molecular Orbital (K. J. Zator, J. Contreras-Garcia, collab: D. Fedorov) pubs.acs.org/doi/abs/10.1...

Towards an absolute aromaticity scale from localization-delocalization matrix approach - Structural Chemistry Aromaticity is one of the most emblematic concepts in chemistry, with benzene as its archetypal molecule, whose structural features are found in a wide variety of compounds. However, the definition of...

#compchem Towards an absolute aromaticity scale from localization-delocalization matrix approach (J. Pilmé/R Spezia)
link.springer.com/article/10.1...

New preprint: Why some active-learning screens succeed and others fail: identifying active clusters using decision trees doi.org/10.26434/che... #compchem

Yesterday was a special day: my PhD student, Nika Melnyk, became Dr. Melnyk!

Watching Nika grow into the scientist and person she is today has been a privilege, both scientifically and personally.

Huge thanks to examiners Mike Southern and Charles Romain!
#ProudSupervisor #CompChem

CCPBioSim Annual Conference

Registration is open for the #CCPBioSim Annual Conference, 6-8 July, Bristol, UK!

See: www.ccpbiosim.ac.uk/bristol2026

Delighted to be hosting the conference @bristoluni.bsky.social, with the theme "Biomolecular simulation across scales, for understanding and design"

#compchem
#compbio
#biodesign

#compchem #machinelearning #quantumcomputing #compbio New preprint: "The Convergence Frontier: Integrating Machine Learning and High Performance Quantum Computing for Next-Generation Drug Discovery".
@qubit-pharma.bsky.social
arxiv.org/abs/2603.17790

#VISTAtalks on #CompChem
Wed 25 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing
* Tronci, Univ Surrey: Koopmon trajectories in nonadiabatic quantum-classical dyn
* Ghosh, Texas A&M Univ: Mean-field mixed quantum-classical approach for exciton-polaritons dyn
quantum-dynamics-hub.github.io/VISTA/

Massive amount of publishing is a real problem. A great report by Christophe. Highly recommended to my #compchem colleagues.

youtu.be/SEwiOykoXXc?...

Aqemia - Molecular Generation Team Manager The role As Manager of Molecular Generation Team, you will lead the multidisciplinary team responsible for developing our methods to design novel, highly potent and synthesizable molecules. You will b...

Opportunity for Molecular Generation Team Manager at AQEMIA (Paris France | London UK) #CompChem #cheminformatics #AI #EUChemJobs #UKChemJobs #ChemJobs #chemsky 🧪
jobs.lever.co/aqemia.com/4...

Performance of machine learning tools for NMR crystallography | ChemRxiv Nuclear magnetic resonance (NMR) crystallography is a robust method for structure determination, but its reliance on density functional theory (DFT) for geometry refinement and tensor prediction limits its speed. While Machine Learning (ML) tools like ...

What if NMR crystallography could be 100x faster — without sacrificing accuracy?

UMA can fully replace DFT for geometry optimization. and combined with ShiftML3, predictions are statistically indistinguishable from DFT benchmarks
#NMRchat #CompChem

chemrxiv.org/doi/full/10....

GitHub - AntunesLab/rmsx: RMSX and Flipbook Package: Time series RMSF combing the features of RMSD and RMSF RMSX and Flipbook Package: Time series RMSF combing the features of RMSD and RMSF - AntunesLab/rmsx

(4/4) Open source and ready to test:
📄 www.nature.com/articles/s41...
💻 github.com/AntunesLab/r...
🎥 youtu.be/UoN0GQKHCsw

Co-authors: @dinler.bsky.social @martiela.bsky.social . VMD help: @rcbernardi.bsky.social , Diego Gomes.

@gromacs.bsky.social
#MolecularDynamics #RMSD #RMSF #CompChem #VMD 🧬🖥️

Benchmarking the UMA Foundation Interatomic Potential for Gas-Phase Chemical Kinetics | ChemRxiv Foundation machine-learned interatomic potentials promise rapid access to highquality potential energy surfaces, but their fitness for gas-phase chemical kinetics remains largely untested. Here we benchmark the Universal Models for Atoms (UMA) foundation ...

Benchmarking the UMA Foundation Interatomic Potential for Gas-Phase Chemical Kinetics | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Lectures (3 ECTS, syllabus here 👇🏼) on quantum modelling finished!

Time to continue with undergraduate teaching about computational chemistry and molecular spectroscopy 💪🏼

@ua.es #theochem #compchem #quantumchem