#compchemsky — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #compchemsky, aggregated by home.social.
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#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 @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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#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 @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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#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 @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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#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 @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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#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 @[email protected] @[email protected] #AI #research #compchemsky 💻⚗️
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I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome. #CompChem #ChemSky #CompChemSky
GitHub - HenriqueCSJ/q-shape: ... -
#chemsky #compchemsky We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion: hybrid3.duke.edu/workshops/20... The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!
2025 HybriD3 Materials Theory ... -
#chemsky #compchemsky We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion: hybrid3.duke.edu/workshops/20... The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!
2025 HybriD3 Materials Theory ... -
#chemsky #compchemsky We updated the web page for our Theory Training Workshop, November 21/22, 2025, with several IMO really useful materials, almost to completion: hybrid3.duke.edu/workshops/20... The talks were remarkable, as were the tutorials. HUGE thanks to all speakers and tutors!
2025 HybriD3 Materials Theory ... -
We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
I know this has been one of the most widely requested features. Should be in the release on 10/23 #chemsky #compchemsky #opensource
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3m2jrdktu2222 -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
#compchemsky Now offers tools to save computed spectra as PNG, PDF, SVG .. or the underlying data. Found a really nice #opensource #openscience plotting library
RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3lzthh2arjc2w -
Has Schrödinger permanently discontinued the free Maestro version for academics? This is truly unfortunate. I have relied on this software for designing my systems for years. 🖥️🔬 #Schrodinger #Maestro #AcademicTools #ScienceSoftware #CompChemSky #ChemSky
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Has Schrödinger permanently discontinued the free Maestro version for academics? This is truly unfortunate. I have relied on this software for designing my systems for years. 🖥️🔬 #Schrodinger #Maestro #AcademicTools #ScienceSoftware #CompChemSky #ChemSky
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Has Schrödinger permanently discontinued the free Maestro version for academics? This is truly unfortunate. I have relied on this software for designing my systems for years. 🖥️🔬 #Schrodinger #Maestro #AcademicTools #ScienceSoftware #CompChemSky #ChemSky