#compchem Good read: GPU-Accelerated Large-Scale Nonadiabatic Excited State Molecular Dynamics.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
November 15, 2026 at 10:25 AM
#compchem Good read: GPU-Accelerated Large-Scale Nonadiabatic Excited State Molecular Dynamics.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
#compchem Good read: Ceci n’est pas le benzène: The Treachery of Chemical Representations in Machine Learning for Drug Discovery.
pubs.acs.org/jcisd8/artic...
pubs.acs.org/jcisd8/artic...
November 15, 2026 at 10:51 AM
#compchem Good read: Ceci n’est pas le benzène: The Treachery of Chemical Representations in Machine Learning for Drug Discovery.
pubs.acs.org/jcisd8/artic...
pubs.acs.org/jcisd8/artic...
#compchem Good read: Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
November 15, 2026 at 10:26 AM
#compchem Good read: Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids.
pubs.acs.org/jctcce/artic...
pubs.acs.org/jctcce/artic...
News from Theor. Chem. Acc.!! 👇🏼👇🏼
We have prepared an interesting and timely collection, guest edited by Prof. Zhigang Shuai (@tsinghuauniversity.bsky.social)
link.springer.com/collections/...
Submissions are highly welcome!! 😀
#theochem #compchem #quantumchem #OLEDs @springer.springernature.com
We have prepared an interesting and timely collection, guest edited by Prof. Zhigang Shuai (@tsinghuauniversity.bsky.social)
link.springer.com/collections/...
Submissions are highly welcome!! 😀
#theochem #compchem #quantumchem #OLEDs @springer.springernature.com
November 13, 2026 at 4:23 PM
News from Theor. Chem. Acc.!! 👇🏼👇🏼
We have prepared an interesting and timely collection, guest edited by Prof. Zhigang Shuai (@tsinghuauniversity.bsky.social)
link.springer.com/collections/...
Submissions are highly welcome!! 😀
#theochem #compchem #quantumchem #OLEDs @springer.springernature.com
We have prepared an interesting and timely collection, guest edited by Prof. Zhigang Shuai (@tsinghuauniversity.bsky.social)
link.springer.com/collections/...
Submissions are highly welcome!! 😀
#theochem #compchem #quantumchem #OLEDs @springer.springernature.com
November 12, 2026 at 12:17 PM
Opportunity for computational chemist at Isomorphic Labs (London) #CompChem #cheminformatics #ML #AI #ChemJobs #chemsky 🧪
job-boards.greenhouse.io/isomorphicla...
job-boards.greenhouse.io/isomorphicla...
Research Leader / Senior Research Investigator (Computational Drug Design), London
London
job-boards.greenhouse.io
November 12, 2026 at 7:19 AM
Opportunity for computational chemist at Isomorphic Labs (London) #CompChem #cheminformatics #ML #AI #ChemJobs #chemsky 🧪
job-boards.greenhouse.io/isomorphicla...
job-boards.greenhouse.io/isomorphicla...
From atoms to answers. ⚛️
Powerful computational chemistry doesn't have to be complicated.
Digichem brings your calculations, workflows and results together - so you can spend less time managing simulations and more time pushing science forward.
Compute. Analyse. Discover. 🚀
#Digichem #CompChem
Powerful computational chemistry doesn't have to be complicated.
Digichem brings your calculations, workflows and results together - so you can spend less time managing simulations and more time pushing science forward.
Compute. Analyse. Discover. 🚀
#Digichem #CompChem
November 13, 2026 at 12:09 PM
Opportunity for structural biologist at Genentech (South San Francisco CA USA) ref: 202608-122144 #StructBiol #CompChem #chemsky 🧪
careers.gene.com/us/en/job/20...
careers.gene.com/us/en/job/20...
Principal Scientist, Structural Biology in South San Francisco, California, United States of America | Research & Development at Genentech
Apply for Principal Scientist, Structural Biology job with Genentech in South San Francisco, California, United States of America. Research & Development at Genentech
careers.gene.com
November 13, 2026 at 6:46 AM
Opportunity for structural biologist at Genentech (South San Francisco CA USA) ref: 202608-122144 #StructBiol #CompChem #chemsky 🧪
careers.gene.com/us/en/job/20...
careers.gene.com/us/en/job/20...
Opportunity in predictive molecule design at Bristol Myers Squibb (Cambridge Crossing MA USA) #CADD #CompChem #cheminformatics #ML #ChemJobs #chemsky 🧪
app.eightfold.ai/careers/job/...
app.eightfold.ai/careers/job/...
Principal Scientist - Predictive Molecule Design | Bristol Myers Squibb
Serve independently as the computational scientist on Small Molecule project teams, bringing both structure-based and data-driven approaches to bear on the same problem, and holding accountability for...
app.eightfold.ai
November 11, 2026 at 8:03 AM
Opportunity in predictive molecule design at Bristol Myers Squibb (Cambridge Crossing MA USA) #CADD #CompChem #cheminformatics #ML #ChemJobs #chemsky 🧪
app.eightfold.ai/careers/job/...
app.eightfold.ai/careers/job/...
Development and Evaluation of an Agentic Suite of Tasks Covering a Computational Chemistry Curriculum doi.org/10.26434/che... #compchem
Development and Evaluation of an Agentic Suite of Tasks Covering a Computational Chemistry Curriculum | ChemRxiv
Computational chemistry, increasingly enabled by high-performance computing, accelerates
research across many areas of chemistry. However, heterogeneous software packages,
input formats, and output co...
doi.org
November 10, 2026 at 9:06 AM
Development and Evaluation of an Agentic Suite of Tasks Covering a Computational Chemistry Curriculum doi.org/10.26434/che... #compchem
The Cluster of Excellence Circular Bioengineering had another project meeting, this time in beautiful Graz! Great to see our scientific progress and to foster so many collaborations!
#compchem #coe #circularbioengineering 🧪🧪🧪
circularbioengineering.at
#compchem #coe #circularbioengineering 🧪🧪🧪
circularbioengineering.at
November 10, 2026 at 1:23 PM
The Cluster of Excellence Circular Bioengineering had another project meeting, this time in beautiful Graz! Great to see our scientific progress and to foster so many collaborations!
#compchem #coe #circularbioengineering 🧪🧪🧪
circularbioengineering.at
#compchem #coe #circularbioengineering 🧪🧪🧪
circularbioengineering.at
Toward universal excited-state machine-learned potentials: a local excitation Hamiltonian for size consistency and transferability
arxiv.org/abs/2611.11019 #compchem
arxiv.org/abs/2611.11019 #compchem
Toward universal excited-state machine-learned potentials: a local excitation Hamiltonian for size consistency and transferability
Universal machine-learned interatomic potentials could make excited-state simulations across chemical space routine, but excitation energies, unlike ground-state energies, are not sums of atomic contr...
arxiv.org
November 10, 2026 at 9:04 AM
Toward universal excited-state machine-learned potentials: a local excitation Hamiltonian for size consistency and transferability
arxiv.org/abs/2611.11019 #compchem
arxiv.org/abs/2611.11019 #compchem
#PostDoc opportunity: machine learning in structure-based #DrugDesign at Uppsala University (Sweden) start: 01-Jan-2027 | duration: 2 years | closing: 23-Nov-2026 #ML #SBDD #CompChem #cheminformatics #chemsky 🧪
uu.varbi.com/en/what:job/...
uu.varbi.com/en/what:job/...
Postdoctoral position in structure-based drug design using machine learning
Are you interested in developing virtual screening techniques to discover novel drugs? We welcome you to apply for a postdoctoral position in the international and scientifically excellent research en
uu.varbi.com
November 10, 2026 at 7:30 AM
#PostDoc opportunity: machine learning in structure-based #DrugDesign at Uppsala University (Sweden) start: 01-Jan-2027 | duration: 2 years | closing: 23-Nov-2026 #ML #SBDD #CompChem #cheminformatics #chemsky 🧪
uu.varbi.com/en/what:job/...
uu.varbi.com/en/what:job/...
Chemistry moves fast. Your calculations should move faster. ⚡
From molecules to materials, Digichem turns complex computational chemistry into streamlined workflows.
Less time wrestling with calculations. More time making discoveries.
Calculate smarter. Discover faster. 🧪
#CompChem #Digichem
From molecules to materials, Digichem turns complex computational chemistry into streamlined workflows.
Less time wrestling with calculations. More time making discoveries.
Calculate smarter. Discover faster. 🧪
#CompChem #Digichem
November 10, 2026 at 2:08 PM
With #ORCA7, we are introducing our brand-new universal potential: SURFF.
- Native in #ORCA
- Explicit element coverage up to Og
- Fully automated setup
- No hassle, just !SURFF
- Fast and robust
- Near-linear scaling
Stay tuned. ORCA 7 is coming December 8!
#ForceFields #ChemSky#CompChem
- Native in #ORCA
- Explicit element coverage up to Og
- Fully automated setup
- No hassle, just !SURFF
- Fast and robust
- Near-linear scaling
Stay tuned. ORCA 7 is coming December 8!
#ForceFields #ChemSky#CompChem
November 6, 2026 at 12:32 PM
With #ORCA7, we are introducing our brand-new universal potential: SURFF.
- Native in #ORCA
- Explicit element coverage up to Og
- Fully automated setup
- No hassle, just !SURFF
- Fast and robust
- Near-linear scaling
Stay tuned. ORCA 7 is coming December 8!
#ForceFields #ChemSky#CompChem
- Native in #ORCA
- Explicit element coverage up to Og
- Fully automated setup
- No hassle, just !SURFF
- Fast and robust
- Near-linear scaling
Stay tuned. ORCA 7 is coming December 8!
#ForceFields #ChemSky#CompChem
This is a great write up of potential projects available to researchers in #CompChem with agents. The trick is having a clear goal for your project, which can sometimes be hard to do!
Morg2SMILES: Generative Recovery of SMILES Strings from Morgan Fingerprints
An 8M-parameter model, built entirely by Claude Code in agentic loops on a laptop, that recovers molecules from Morgan fingerprints: 97.3% within 20 guesses.
jonswain.github.io
November 12, 2026 at 1:38 PM
This is a great write up of potential projects available to researchers in #CompChem with agents. The trick is having a clear goal for your project, which can sometimes be hard to do!
🧬 Every atom has a story. Every calculation brings you closer to understanding it.
Digichem makes computational chemistry workflows simpler, so researchers can focus on uncovering what's next.
Less complexity. More curiosity. 🔬
#Digichem #ComputationalChemistry #CompChem
Digichem makes computational chemistry workflows simpler, so researchers can focus on uncovering what's next.
Less complexity. More curiosity. 🔬
#Digichem #ComputationalChemistry #CompChem
November 9, 2026 at 10:05 AM
🧬 Every atom has a story. Every calculation brings you closer to understanding it.
Digichem makes computational chemistry workflows simpler, so researchers can focus on uncovering what's next.
Less complexity. More curiosity. 🔬
#Digichem #ComputationalChemistry #CompChem
Digichem makes computational chemistry workflows simpler, so researchers can focus on uncovering what's next.
Less complexity. More curiosity. 🔬
#Digichem #ComputationalChemistry #CompChem
Our MD-based approach for phenol/CCl₄ holds up with temperature 🌡️ It reproduces the O–H IR band trends and gives accurate spectroscopic parameters of aggregation through van ‘t Hoff fits. Another great piece of work by J. Pablo Galvez! #compchem
doi.org/10.1021/acs....
doi.org/10.1021/acs....
November 10, 2026 at 4:56 PM
Our MD-based approach for phenol/CCl₄ holds up with temperature 🌡️ It reproduces the O–H IR band trends and gives accurate spectroscopic parameters of aggregation through van ‘t Hoff fits. Another great piece of work by J. Pablo Galvez! #compchem
doi.org/10.1021/acs....
doi.org/10.1021/acs....
For those who asked me, YES there is a peer reviewed version of the FeNNix-Bio1 foundation #machinelearning model paper. It is soon online & full of additional results! Real life applications with fast & accurate massively parallel pretrained models !!! Stay tuned. #compchem #HPC #supercomputing
November 6, 2026 at 7:41 AM
For those who asked me, YES there is a peer reviewed version of the FeNNix-Bio1 foundation #machinelearning model paper. It is soon online & full of additional results! Real life applications with fast & accurate massively parallel pretrained models !!! Stay tuned. #compchem #HPC #supercomputing
Congratulations to C-CAS Trainee Jacob King on being selected for the Computational Chemistry Co-Op: Emerging Predictive Models and AI-Assisted Synthesis Planning Tools at Alexion Pharmaceuticals 🎉
Jake is a trainee in the Paton group at Colorado State University.
#chemsky #compchem
Jake is a trainee in the Paton group at Colorado State University.
#chemsky #compchem
November 6, 2026 at 8:54 PM
The idea is to make it easy for walk-throughs but also #compchem lab / teaching exercises.
Ideas welcome...
discuss.avogadro.cc/t/feedback-w...
Ideas welcome...
discuss.avogadro.cc/t/feedback-w...
A contributor is building a tutorial mode: walkthrough of the UI & interactive questions. What kind of questions would you like?
#compchem #chemsky
1️⃣ <a href="https://poll.blue/p/HH7o2r/1" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Step-by-step with checks
2️⃣ <a href="https://poll.blue/p/HH7o2r/2" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Quiz with instant feedback
3️⃣ <a href="https://poll.blue/p/HH7o2r/3" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Free exploration + hints
4️⃣ <a href="https://poll.blue/p/HH7o2r/4" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Skip quizzes, just the tour
5️⃣ <a href="https://poll.blue/p/HH7o2r/5" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">All of the above?
📊 Show results
#compchem #chemsky
1️⃣ <a href="https://poll.blue/p/HH7o2r/1" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Step-by-step with checks
2️⃣ <a href="https://poll.blue/p/HH7o2r/2" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Quiz with instant feedback
3️⃣ <a href="https://poll.blue/p/HH7o2r/3" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Free exploration + hints
4️⃣ <a href="https://poll.blue/p/HH7o2r/4" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">Skip quizzes, just the tour
5️⃣ <a href="https://poll.blue/p/HH7o2r/5" class="hover:underline text-blue-600 dark:text-sky-400 no-card-link" target="_blank" rel="noopener" data-link="bsky">All of the above?
📊 Show results
November 5, 2026 at 1:38 PM
The idea is to make it easy for walk-throughs but also #compchem lab / teaching exercises.
Ideas welcome...
discuss.avogadro.cc/t/feedback-w...
Ideas welcome...
discuss.avogadro.cc/t/feedback-w...
#compchem Good read.
November 4, 2026 at 7:24 AM
#compchem Good read.
#compbio #compchemsky I am thrilled to share our latest paper published @commschem.nature.com: "Enhanced sampling enables binding site water reorganization in polarizable absolute binding free energy calculations",which tackles a longstanding challenge in #compchem.
www.nature.com/articles/s42...
www.nature.com/articles/s42...
November 5, 2026 at 4:23 AM
#compbio #compchemsky I am thrilled to share our latest paper published @commschem.nature.com: "Enhanced sampling enables binding site water reorganization in polarizable absolute binding free energy calculations",which tackles a longstanding challenge in #compchem.
www.nature.com/articles/s42...
www.nature.com/articles/s42...