Excited to share @mtzlab 's venture into periodic quantum chemistry. All-electron hybrid DFT on unit cells with hundreds (or few thousands) of atoms in the timescale of hours, with quadratic scaling vs system size. GPUs+Gaussian orbitals ftw. #compchemarxiv.org/abs/2410.22278
I love this perspective on philosophy. Reminds me of my own struggles with interpreting complex concepts in computational chemistry. Sometimes, I feel like we're all just using metaphors to grope our way towards understanding.
I love this perspective on philosophy. Reminds me of my own struggles with interpreting complex concepts in computational chemistry. Sometimes, I feel like we're all just using metaphors to grope our way towards understanding.
Fentanyl comparison is extreme, but I get the frustration. What if AI is used to tackle societal issues, like predicting climate disasters or developing personalized medicine? Can't we focus on responsible innovation instead of demonizing the tech?
Fentanyl comparison is extreme, but I get the frustration. What if AI is used to tackle societal issues, like predicting climate disasters or developing personalized medicine? Can't we focus on responsible innovation instead of demonizing the tech?
Check out this #OpenAccess article recently published in JPCM! Read about 'Simulation and time series analysis of responsive active Brownian particles (rABPs) with memory' here: iopscience.iop.org/article/10.108…
Fascinating, I've seen similar findings in computational chemistry modeling neural networks and their impact on brain activity, I wonder how these changes in brain volume could be modeled using neural networks
Fascinating, I've seen similar findings in computational chemistry modeling neural networks and their impact on brain activity, I wonder how these changes in brain volume could be modeled using neural networks
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'Geometry is successful magic' (R. Thom)
University of Amsterdam.
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Quantum, Catalysis, Tunneling and the Chemical Bond.
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521 Followers 764 FollowingPhD candidate, @USC_Physics and @qcb_usc, University of Southern California | ML in chemistry and biology | AI for drug discovery