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Has YANK been tested on EC2 yet? I'm in the process of running the abl-imatinib-explicit example on a g2.2xlarge instance, and it looks like the 1 calculation will take ~4.5 days to complete. Have you…
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Working with Constrained Quadratic Models, I have tried to implement the example of the bin packing problem which appears on :
[https://docs.ocean.dwavesys.com/en/latest/docs_dimod/reference/const…
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Hi,
I have been trying to use the load manager with SteVe, however, I am stuck with some problems in accessing it (web interface) after building. Also, I have some questions. It would be very kind …
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- One of the big results in ["Learning to Plan Chemical Syntheses"](https://arxiv.org/abs/1708.04202) or ["Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Pol…
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I am running some psi4 jobs which involve modifying the parameters DFT_VV10_B and DFT_VV10_C for various benzene dimer configurations. For several dimer configurations and several values of (b,c), I g…
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A function that calculates LCOE would be a great addition to pvlib-python, and could be one of the first functions in a new class - i.e. pvlib.financial, which could provide structure and support for …
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### Description:
**TC-DEMM-1.2** - In test step 2, the comment needs to be updated as per the Verification Step document. The test plan has been updated to correct the cluster-derived tag values defi…
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Dataset tracking and management for:
OpenFF Fragmenter Validation 1.0
Status updates and discussion on this dataset will take place here.
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## Keyword: efficient
### End-to-end codesign of Hessian-aware quantized neural networks for FPGAs and ASICs
- **Authors:** Javier Campos, Zhen Dong, Javier Duarte, Amir Gholami, Michael W. Mahoney,…
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Although this project was originally designed for the LJfs potential, I am also very interested in seeing how the Mie potential performs. Some disadvantages of using the Mie potential are:
1. Groma…