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I think we need a what is on this topic
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大家可以简要介绍一下自己,包括工作地点,经验,行业和领域,一个例子是:
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我是 suredream,坐标旧金山,8年学界经验,三年工业界经验,geospatial modeling cv dl mlops
我可以担任 host 的角色,想要提请 review 的 notebook 在这里:,最近几周的时间都比较方便/大概几周后比较有时间。
我可以担任 facilitator 的角…
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For the paper #147 it would be very beneficial to demonstrate that GromacsWrapper has been used elsewhere, especially in software or work that can be cited.
Please add to this issue any citation fo…
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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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Hello,
I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe…
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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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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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Dear Samuel,
I have been very interested in your research regarding "force rdf" calculations and implemented my own version to postprocess reaction properties from AIMD simultions in VASP. Your code …
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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) …
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Dear Prof. Lu,
Happy new year and congratulations to the release of first stable version of DeepXDE. As a longtime follower of your work, I noted that you have recently been dedicated to employin…