translate_arxiv 2205.15510
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arxiv number: 2205.15510
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trying to download from https://arxiv.org/e-print/2205.15510
main tex files found:
.\main.tex
.\MOB-ML for dipole\main.tex
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0%| | 0/49 [00:00<?, ?it/s]Error found in Parapragh 1
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\date{\today}
\begin{abstract}
This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling the contribution of electron correlation to dipole moments at the cost of Hartree--Fock computations.
A molecular-orbital-based (MOB) pairwise decomposition of the correlation part of the dipole moment is applied, and these pair dipole moments could be further regressed as a universal function of molecular orbitals (MOs).
The dipole MOB features consist of the energy MOB features and their responses to electric fields.
An interpretable and rotationally equivariant Gaussian process regression (GPR) with derivatives algorithm is introduced to learn the dipole moment more efficiently.
The proposed problem setup, feature design, and ML algorithm are shown to provide highly-accurate models for both dipole moment and energies on water and fourteen small molecules.
To demonstrate the ability of MOB-ML to function as generalized density-matrix functionals for molecular dipole moments and energies of organic molecules, we further apply the proposed MOB-ML approach to train and test the molecules from the QM9 dataset.
The application of local scalable GPR with Gaussian mixture model unsupervised clustering (GMM/GPR) scales up MOB-ML to a large-data regime while retaining the prediction accuracy.
In addition, compared with literature results, MOB-ML provides the best test MAEs of 4.21 mDebye and 0.045 kcal/mol for dipole moment and energy models, respectively, when training on 110000 QM9 molecules. The excellent transferability of the resulting QM9 models is also illustrated by the accurate predictions for four different series of peptides.
\end{abstract}
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Traceback (most recent call last):
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate_arxiv.py", line 143, in main
success = translate_dir('.', options)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate_arxiv.py", line 75, in translate_dir
translate_single_tex_file(file_path, file_path, options.engine, options.l_from, options.l_to, options.debug)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 255, in translate_single_tex_file
text_final = latex_translator.translate_full_latex(text_original)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 227, in translate_full_latex
raise e
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 220, in translate_full_latex
latex_translated_paragraph = self.translate_paragraph_latex(latex_original_paragraph)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 163, in translate_paragraph_latex
latex_translated_paragraph = self.translate_text_in_paragraph_latex_and_leading_brace(latex_original_paragraph)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 158, in translate_text_in_paragraph_latex_and_leading_brace
latex_translated_paragraph = self.translate_text_in_paragraph_latex(latex_original_paragraph)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 137, in translate_text_in_paragraph_latex
result += self._translate_text_in_paragraph_latex(split) + ' ' + sep + ' '
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 120, in _translate_text_in_paragraph_latex
text_translated_paragraph = self.translate_paragraph_text(text_original_paragraph)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 95, in translate_paragraph_text
parts_translated.append(self.translator.translate(part))
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 55, in translate
raise e
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 49, in translate
result = self.try_translate(text)
File "C:\Program Files\Python310\lib\site-packages\mathtranslate\translate.py", line 41, in try_translate
return self.translator.translate(text, self.language_to, self.language_from)
File "C:\Program Files\Python310\lib\site-packages\mtranslate\core.py", line 80, in translate
raw_data = urllib.request.urlopen(request).read()
File "C:\Program Files\Python310\lib\urllib\request.py", line 216, in urlopen
return opener.open(url, data, timeout)
File "C:\Program Files\Python310\lib\urllib\request.py", line 525, in open
response = meth(req, response)
File "C:\Program Files\Python310\lib\urllib\request.py", line 634, in http_response
response = self.parent.error(
File "C:\Program Files\Python310\lib\urllib\request.py", line 563, in error
return self._call_chain(*args)
File "C:\Program Files\Python310\lib\urllib\request.py", line 496, in _call_chain
result = func(*args)
File "C:\Program Files\Python310\lib\urllib\request.py", line 643, in http_error_default
raise HTTPError(req.full_url, code, msg, hdrs, fp)
urllib.error.HTTPError: HTTP Error 503: Service Unavailable
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\shutil.py", line 622, in _rmtree_unsafe
os.rmdir(path)
PermissionError: [WinError 32] 另一个程序正在使用此文件,进程无法访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\tempfile.py", line 843, in onerror
_os.unlink(path)
PermissionError: [WinError 5] 拒绝访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\shutil.py", line 622, in _rmtree_unsafe
os.rmdir(path)
PermissionError: [WinError 32] 另一个程序正在使用此文件,进程无法访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\tempfile.py", line 843, in onerror
_os.unlink(path)
PermissionError: [WinError 5] 拒绝访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\shutil.py", line 622, in _rmtree_unsafe
os.rmdir(path)
PermissionError: [WinError 32] 另一个程序正在使用此文件,进程无法访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\Python310\lib\tempfile.py", line 843, in onerror
_os.unlink(path)
PermissionError: [WinError 5] 拒绝访问。: 'C:\\Users\\29927\\AppData\\Local\\Temp\\tmpyucy8gow'
......
.....
......
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 846, in onerror
cls._rmtree(path, ignore_errors=ignore_errors)
File "C:\Program Files\Python310\lib\tempfile.py", line 855, in _rmtree
_shutil.rmtree(name, onerror=onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 750, in rmtree
return _rmtree_unsafe(path, onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 624, in _rmtree_unsafe
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 846, in onerror
cls._rmtree(path, ignore_errors=ignore_errors)
File "C:\Program Files\Python310\lib\tempfile.py", line 855, in _rmtree
_shutil.rmtree(name, onerror=onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 750, in rmtree
return _rmtree_unsafe(path, onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 624, in _rmtree_unsafe
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 846, in onerror
cls._rmtree(path, ignore_errors=ignore_errors)
File "C:\Program Files\Python310\lib\tempfile.py", line 855, in _rmtree
_shutil.rmtree(name, onerror=onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 750, in rmtree
return _rmtree_unsafe(path, onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 624, in _rmtree_unsafe
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 846, in onerror
cls._rmtree(path, ignore_errors=ignore_errors)
File "C:\Program Files\Python310\lib\tempfile.py", line 855, in _rmtree
_shutil.rmtree(name, onerror=onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 750, in rmtree
return _rmtree_unsafe(path, onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 624, in _rmtree_unsafe
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 846, in onerror
cls._rmtree(path, ignore_errors=ignore_errors)
File "C:\Program Files\Python310\lib\tempfile.py", line 855, in _rmtree
_shutil.rmtree(name, onerror=onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 750, in rmtree
return _rmtree_unsafe(path, onerror)
File "C:\Program Files\Python310\lib\shutil.py", line 624, in _rmtree_unsafe
onerror(os.rmdir, path, sys.exc_info())
File "C:\Program Files\Python310\lib\tempfile.py", line 840, in onerror
resetperms(path)
File "C:\Program Files\Python310\lib\tempfile.py", line 832, in resetperms
_os.chflags(path, 0)
RecursionError: maximum recursion depth exceeded while calling a Python object