gc-ms_bart

This project aims to bring a Transformer model tackling the task of de novo GC-MS spectra analysis.

Name		Name	Last commit message	Last commit date
Latest commit History 8 Commits
bart_spektro		bart_spektro
data		data
figures		figures
neims_gen_analysis_ntbs		neims_gen_analysis_ntbs
tokenizer		tokenizer
.gitignore		.gitignore
10k_test.ipynb		10k_test.ipynb
Jupyter_runner_bigdata.sh		Jupyter_runner_bigdata.sh
README.md		README.md
RL.ipynb		RL.ipynb
Untitled.ipynb		Untitled.ipynb
ZINC-downloader-2D-smi (1).uri		ZINC-downloader-2D-smi (1).uri
compare_NIST20only_vs_NEIMS_spectra.ipynb		compare_NIST20only_vs_NEIMS_spectra.ipynb
dataset.py		dataset.py
eval_on_NIST_vs_NEIMS-Copy1.ipynb		eval_on_NIST_vs_NEIMS-Copy1.ipynb
eval_on_NIST_vs_NEIMS.ipynb		eval_on_NIST_vs_NEIMS.ipynb
explore_different_smiles_tokenizers.ipynb		explore_different_smiles_tokenizers.ipynb
geneval_basic.ipynb		geneval_basic.ipynb
geneval_basic_duplicate.ipynb		geneval_basic_duplicate.ipynb
geneval_extended.ipynb		geneval_extended.ipynb
geneval_extended_support_script.sh		geneval_extended_support_script.sh
geneval_united_demo.ipynb		geneval_united_demo.ipynb
geneval_utils.py		geneval_utils.py
neims_gen_analysis.ipynb		neims_gen_analysis.ipynb
playWithCustomBART.ipynb		playWithCustomBART.ipynb
run_bart_train.sh		run_bart_train.sh
spectra_process_utils.py		spectra_process_utils.py
stats.txt		stats.txt
train-bart-accelerate.ipynb		train-bart-accelerate.ipynb
train_bart.ipynb		train_bart.ipynb
train_bart_bigdata.ipynb		train_bart_bigdata.ipynb
train_bart_cputest.ipynb		train_bart_cputest.ipynb

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