Adding tutorial notebook on training a model

silkemaes · Oct 21, 2024 · 875298d · 875298d
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diff --git a/README.md b/README.md
@@ -52,7 +52,7 @@ For more details, check out our paper: [Maes et al. (2024)](https://ui.adsabs.ha
 
 The script ```routine.py``` gives the flow of training & storing a MACE architecture, and immediately applies to the specified test dataset once training is finished. As such, it returns an averaged error on the MACE model compared to the classical model. More info on the training routine can be found in the [paper](https://ui.adsabs.harvard.edu/abs/2024arXiv240503274M/abstract). 
 
-An annotated notebook of the routine can be found in the [documentation](https://mace-code.readthedocs.io/en/latest/use/index.html).
+An annotated notebook of the routine can be found in [here](https://github.com/silkemaes/MACE/blob/JOSS/routine.ipynb). 
 
 The script ```routine.py``` takes an input file with the needed (hyper)parameter setup. An example of such an input file can be found in input/.
 ```

diff --git a/data/paths_train_data.txt b/data/paths_train_data.txt
@@ -1,5 +1,5 @@
-/lhome/silkem/CHEM/Output_nov2022/20211014_gridC_Mdot1e-6_v12-5_T_eps/models/model_2022-12-23h10-52-30/csfrac_smooth.out
-/lhome/silkem/CHEM/Output_nov2022/20211014_gridC_Mdot2e-7_v7-5_T_eps/models/model_2022-12-23h14-08-04/csfrac_smooth.out
-/lhome/silkem/CHEM/Output_nov2022/20211014_gridC_Mdot2e-8_v10_T_eps/models/model_2022-12-25h13-20-46/csfrac_smooth.out
-/lhome/silkem/CHEM/Output_nov2022/20210527_gridC_Mdot5e-5_v22-5_T_eps/models/model_2022-12-27h10-44-23/csfrac_smooth.out
-/lhome/silkem/CHEM/Output_nov2022/20211014_gridC_Mdot1e-7_v15_T_eps/models/model_2022-12-28h15-08-21/csfrac_smooth.out
+20211014_gridC_Mdot1e-6_v12-5_T_eps_model_2022-12-23h10-52-30/csfrac_smooth.out
+20211014_gridC_Mdot2e-7_v7-5_T_eps_model_2022-12-23h14-08-04/csfrac_smooth.out
+20211014_gridC_Mdot2e-8_v10_T_eps_model_2022-12-25h13-20-46/csfrac_smooth.out
+20210527_gridC_Mdot5e-5_v22-5_T_eps_model_2022-12-27h10-44-23/csfrac_smooth.out
+20211014_gridC_Mdot1e-7_v15_T_eps_model_2022-12-28h15-08-21/csfrac_smooth.out
diff --git a/input/example.in b/input/example.in
@@ -1,27 +1,36 @@
-
 ## input model
 
-lr          = 1.e-5
-nb_epochs   = 3
-ini_epochs  = 1
+lr          = 1.e-4
+nb_epochs   = 15
+ini_epochs  = 5
 losstype    = abs_idn
 z_dim       = 8
-nb_samples  = 100
-scheme      = loc
-nb_evol     = 1
+nb_samples  = 4
+scheme      = int
+nb_evol     = 16
 nb_hidden   = 1
 ae_type     = simple
-nb_test     = 2
+nb_test     = 1
 
 
 
 ## loss fractions
 
 abs = 1
-grd = 0 
+grd = 1 
 idn = 1
 elm = 0
 
 
 
 
+
+Name = 20241021_165509
+
+Name = 20241021_165509
+
+Name = 20241021_165509
+
+Name = 20241021_165509
+
+Name = 20241021_165509
diff --git a/model/20240604_160152/loss.png b/model/20240604_160152/loss.png
diff --git a/model/20240604_160152/nn/nn0.pt b/model/20240604_160152/nn/nn0.pt
diff --git a/model/20240604_160152/nn/nn1.pt b/model/20240604_160152/nn/nn1.pt
diff --git a/model/20240604_160152/train/abs.npy b/model/20240604_160152/train/abs.npy
diff --git a/model/20240604_160152/train/elm.npy b/model/20240604_160152/train/elm.npy
diff --git a/model/20240604_160152/train/grd.npy b/model/20240604_160152/train/grd.npy
diff --git a/model/20240604_160152/train/idn.npy b/model/20240604_160152/train/idn.npy
diff --git a/model/20240604_160152/train/tot.npy b/model/20240604_160152/train/tot.npy
diff --git a/model/20240604_160152/valid/abs.npy b/model/20240604_160152/valid/abs.npy
diff --git a/model/20240604_160152/valid/elm.npy b/model/20240604_160152/valid/elm.npy
diff --git a/model/20240604_160152/valid/grd.npy b/model/20240604_160152/valid/grd.npy
diff --git a/model/20240604_160152/valid/idn.npy b/model/20240604_160152/valid/idn.npy
diff --git a/model/20240604_160152/valid/tot.npy b/model/20240604_160152/valid/tot.npy