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Hi
I was wondering if one can use groamcs-ramd to get binding events instead of unbinding. Is it possible to change the parameters in which the ligand approaches the binding site instead of getti…
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DPGEN2 refactor [DP-GEN](https://github.com/deepmodeling/dpgen) based on [dflow](https://github.com/deepmodeling/dflow). The technical details can be found [here](https://docs.deepmodeling.com/project…
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您好,
从代码来看,sampling的方法就算用同样的input和parameter让LLM inference N次。我的理解对么?
那请问论文第4页的“Methods enhanced by our method”,并没有应用到sampling中么?
谢谢!
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### Your current environment
```text
Collecting environment information... [0/668]
PyTorch version: 2.2…
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On c7i.metal-48xl's 1 socket's (Intel Xeon Platinum 8488C) 48 physical cores (no HT):
Tool | Time[s] 100K | Time[s] 1M | Time[s] 10M | AUC 1M | AUC 10M
------------------|----…
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In commercial software such as Schrödinger's FEP+, FEP is accelerated by enhanced sampling methods such as REST2, is it possible to achieve a similar function in yank? In the help documentation I only…
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Hi thanks for the great work. I am wondering if this repo can be used to generate enhanced images, e.g. super-resolution images.
I modified your codes but still couldn't get expected results, hope …
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We should explore possibility of adding some docking capabilities. Using locally enhanced sampling (LES) would be the best.
ghost updated
6 years ago
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### Check for existing issues
- [X] Completed
### Describe the bug / provide steps to reproduce it
i can't use my "cargo" command in the zed dir, i've tried hard to resolve this problem, but …
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Version 0.2 is out, so version 0.3 roadmap is here. :rocket:
Simple goals for this release:
- [x] Air/vacuum instrument class support #57
- [ ] Enhanced terminal output during sampling, and/or opti…
gully updated
5 years ago