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https://arxiv.org/abs/1610.02415v1
Directly related to #52 and #53. Somewhat related to #45, #55, and #56. This preprint examines an autoencoder-based method for representing molecules with continuou…
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I'm trying to build the [Global Arrays](https://github.com/GlobalArrays/ga) library with MPItrampoline and have run into some issues. This package is a dependency for Molpro and several other computat…
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This is an interesting article that describes a well-engineered, robust/reproducible, and very accessible (Jupyter notebooks) Poisson-Boltzmann solver. The authors have done an excellent job describin…
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My timings are looking like this:
full matrix generation: 0.9805660247802734
Once I have this matrix, generating the eigensystem using numpy: 0.08746600151062012
Same, but generating the eigensyste…
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Hello Guy, ive been doing lot of expetimentation lately on parsers, grammar and graph theory, and started to dig the relationship between graph theory and computation theory.
Deep down, all those a…
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Hi,
Thanks for this repo!
I am preparing to teach - for the first time - a full semester course for 1st year biosciences (biology) students at the University of Oslo this fall. I wrote about it …
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## 🚀 Feature
I would like to propose several features for PyTorch to cater the needs of the scientific computing community which can also solve the needs of some machine learning researchers.
Thos…
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Dear Dr. Qifeng Bai,
I work in computational chemistry. I have been using the MOLAICAL code for MMGBSA calculations for NAMD 100ns trajectories, and it has been working greatly, specially with the ne…
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```
In as much detail as possible, please describe what you would like to see.
1. Navigate to the gallery.
2. I would like to see, in parentheses, counts for the number of explorations
in each categ…
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There are a number of concerns regarding this work.
- [x] 1) There is little innovation in this work. The formulation is well-known. There have been numerous papers on this approach.
- [x] 2) …