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The reference energy for each molecule need to be added to the QM9 and ani1x datasets.
- Reference energies for individual atoms for QM9 are defined in the SI material on figshare:
https://spring…
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From a few conversations with @mikolalysenko I learned that languages like R and libraries like scipy which are known for amazing math are just binding to the same old Fortran libraries (and in a few …
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Thanks for the wonderful tools, when I use Vina-GPU 2.1, i had an error:
```
PS C:\Vina-GPU-2.1-main\QuickVina2-GPU-2.1> ./Vina-GPU+_K.exe --config=./input_file_example/2bm2_config.txt
##########…
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We need to talk about fuel
Hi Tsuna!
Me and Servo were talking about fuel and energy balance in starship EVO.
### _**6 way pipe**_
First, the 6way pipe connector doesn’t seem to been working…
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The project we proposed will update the BVOC emission model in CLM/CESM from MEGANv2.1 to MEGANv3.1. At the first stage, we will update the following aspects in the CLM/CESM model:
1. Expand BVOC s…
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Create separate documentation for users and SDSC HPC and CSSI team members, who will need to use 'shared' Spack instances as part of their testing and validation process before submitting pull request…
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Do we want to allow the use of smiles string in the field chemical_formula_descriptive ?
The SMILES notation for molecular formulas uses '#' and '$' to indicate triple and quadruple bonds,
the chara…
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Running this with up-to-date TL2023:
```
\documentclass{article}
\usepackage[american]{babel}
\usepackage{csquotes}
\usepackage{biblatex}
\addbibresource{biblatex-examples.bib}
\DeclareBiblio…
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### What institution are you from?
Harvard University
### Description of the problem
I noticed several of the chemistry updates added to fullchem.eqn after GEOS-Chem 13.0.0 use the `GCARR_abc` f…
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表格检测
>哪些区域是表格 哪些不是(是文本、图表)
表格结构识别
>哪些是表名、标题、表头、行和列、单元格网格结构
表格数据语义提取
> table interpretation: rediscovering the meaning of the
tabular structure. This includes:
(a) functional analysis: deter…