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In my opinion, there is still not enough focus here. The reason is we have years of meta discussion and chat logs about this, with different levels of discoverability and focus themselves, and we coul…
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https://doi.org/10.1021/acscentsci.7b00405
> A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoreti…
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Hello Seb,
I am trying to compare the PySCF/FCI and CheMPS2/DMRG solver for excited state calculations.
When I executed the script over and over, the FCI is stable while the DMRG solver gave rand…
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I used openblas for blas/lapack functions in the erkale project, and it fails. erkale's author says that openblas is broken, see https://github.com/susilehtola/erkale/issues/29#issuecomment-441006738
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In chem_tensorflow.py Line 279:"` if val_acc < best_val_acc `". It seems to choose smaller accuracy as the best result, so that the network always run 25 epochs.
Is this a mistaken?
Thank you very…
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Implement some extensive examples
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(From http://cclib.sourceforge.net/wiki/index.php/Progress)
```
attributes for charge and multiplicity were recently added, see how they fit in with passing objects to OpenBabel or PyQuante
```
Als…
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Why does the project title has Computer Vision in it? The paper that the project implements is on Quantum Chemistry.
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This is related to this issue in the `pass-ember` repos https://github.com/OA-PASS/pass-ember/issues/637
@jabrah will implement necessary API calls to get information about nlmta and issn+pubtype a…
htpvu updated
6 years ago
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# Questions about Creative Technology
Please respond to this issue, discussing at least three of these questions. As your classmates respond, you should come back, at least one more time, and respo…