trixs-dl-models

Models

A Deep-Learning model based on the Random Forest model from a published article:
- Random forest machine learning models for interpretable X-ray absorption near-edge structure spectrum-property relationships
Current version: DL vs RF on pointwise spectra data
- NN model without regularization : Train_Run_DL_Models.ipynb
- NN model with regularization : Train_Run_DL_Models_V2.ipynb
- CNN model:
  - trained with original data : Train_Run_DL_Models_CNN_originalData.ipynb
  - data augmentation (average pooling): Train_Run_DL_Models_CNN_moreData.ipynb
Data:

Coordination	Bader	Mean Distance

All scenarios:

Status	Model	Data	Iteration/Epoch	Cross-Validation	Kernel-Size	Feature Importance	Notebook
✔️	Random Forest	original	300	10	-	Yes	done
✔️	Neural Networks	original	300	10	-	Yes	done
✔️	CNN	original	300	10	5	No	done
✔️	CNN	original	300	10	10	No	done
✔️	CNN	original	300	10	20	No	done
✔️	Random Forest	augmented	300	20	-	Yes	done
✔️	Neural Networks	augmented	300	20	-	Yes	done
✔️	CNN	augmented	300	20	5	No	done
✔️	CNN	augmented	300	20	10	No	done
✔️	CNN	augmented	300	20	20	No	done
✔️	Random Forest	augmented*	300	20	-	Yes	done
✔️	Neural Networks	augmented*	300	20	-	Yes	done
✔️	CNN	augmented*	300	20	5	No	done
✔️	CNN	augmented*	300	20	10	No	done
✔️	CNN	augmented*	300	20	20	No	done
✔️	AutoML	original	500	20	-	No	done

Results

RF vs DL Augmentation Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	34.43	88.20 $\pm$ 0.12	91.48 $\pm$ 0.58	93.84 $ \pm$ 0.13	97.27 $ \pm$ 0.50	81.98 $ \pm$ 0.20	87.64 $ \pm$ 0.85	88.67 $ \pm$ 0.17	89.78 $ \pm$ 0.75	64.08 $\pm$0.23	74.46 $\pm$1.18	0.060 $\pm$0.000	0.060 $\pm$0.002	80.77 $\pm$0.18	88.27 $\pm$1.15	0.015 $\pm$0.000	0.012 $\pm$0.001
1	1	V	34.35	86.56 $\pm$ 0.15	89.11 $\pm$ 0.67	94.64 $ \pm$ 0.09	96.40 $ \pm$ 0.43	78.81 $ \pm$ 0.24	83.93 $ \pm$ 1.09	85.87 $ \pm$ 0.17	87.19 $ \pm$ 0.84	84.88 $\pm$0.05	88.13 $\pm$0.43	0.070 $\pm$0.000	0.060 $\pm$0.001	94.90 $\pm$0.03	96.71 $\pm$0.27	0.014 $\pm$0.000	0.012 $\pm$0.001
2	2	Cr	34.93	90.76 $\pm$ 0.21	93.50 $\pm$ 1.13	97.64 $ \pm$ 0.10	99.08 $ \pm$ 0.39	85.29 $ \pm$ 0.35	90.12 $ \pm$ 1.73	89.29 $ \pm$ 0.27	91.39 $ \pm$ 1.39	87.27 $\pm$0.10	92.27 $\pm$0.37	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.09	95.19 $\pm$0.75	0.020 $\pm$0.000	0.019 $\pm$0.003
3	3	Mn	34.54	87.45 $\pm$ 0.09	89.40 $\pm$ 0.64	96.27 $ \pm$ 0.05	98.10 $ \pm$ 0.35	81.85 $ \pm$ 0.15	84.80 $ \pm$ 1.01	84.95 $ \pm$ 0.13	86.06 $ \pm$ 0.77	85.05 $\pm$0.07	90.66 $\pm$0.49	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.05	93.86 $\pm$0.25	0.018 $\pm$0.000	0.016 $\pm$0.001
4	4	Fe	35.2	86.42 $\pm$ 0.14	88.16 $\pm$ 0.71	91.82 $ \pm$ 0.12	93.61 $ \pm$ 0.56	79.99 $ \pm$ 0.21	82.66 $ \pm$ 1.25	87.57 $ \pm$ 0.14	88.36 $ \pm$ 0.66	78.32 $\pm$0.07	82.29 $\pm$0.38	0.100 $\pm$0.000	0.080 $\pm$0.001	86.44 $\pm$0.07	89.97 $\pm$1.09	0.017 $\pm$0.000	0.015 $\pm$0.001
5	5	Co	34.19	88.75 $\pm$ 0.14	90.67 $\pm$ 1.22	93.91 $ \pm$ 0.12	96.04 $ \pm$ 1.14	82.50 $ \pm$ 0.23	86.13 $ \pm$ 1.76	89.60 $ \pm$ 0.18	90.02 $ \pm$ 0.86	80.89 $\pm$0.10	87.92 $\pm$0.50	0.070 $\pm$0.000	0.060 $\pm$0.001	89.87 $\pm$0.07	92.00 $\pm$0.65	0.018 $\pm$0.000	0.017 $\pm$0.001
6	6	Ni	34.98	89.21 $\pm$ 0.13	91.49 $\pm$ 0.64	96.18 $ \pm$ 0.13	97.25 $ \pm$ 0.64	83.56 $ \pm$ 0.19	87.27 $ \pm$ 0.97	88.06 $ \pm$ 0.15	90.23 $ \pm$ 0.74	62.85 $\pm$0.31	77.65 $\pm$1.52	0.060 $\pm$0.000	0.050 $\pm$0.002	88.30 $\pm$0.10	91.30 $\pm$0.80	0.016 $\pm$0.000	0.015 $\pm$0.001
7	7	Cu	34.78	88.89 $\pm$ 0.14	92.54 $\pm$ 1.62	90.90 $ \pm$ 0.17	94.31 $ \pm$ 1.44	84.98 $ \pm$ 0.18	89.45 $ \pm$ 2.07	91.25 $ \pm$ 0.12	94.00 $ \pm$ 1.38	75.65 $\pm$0.14	89.60 $\pm$0.62	0.080 $\pm$0.000	0.050 $\pm$0.002	61.36 $\pm$0.20	65.80 $\pm$2.35	0.053 $\pm$0.000	0.050 $\pm$0.003
8	8	'Avgs.'	34.67	88.28	90.79	94.4	96.51	82.37	86.5	88.16	89.63	77.37	85.37	0.07	0.06	85.73	89.14	0.02	0.02

RF vs DL Augmentation P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	1.90735e-06	1.90735e-06	1.90735e-06	8.2016e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
1	1	V	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-05	1.90735e-06	1.90735e-06	1.90735e-06	3.8147e-06
2	2	Cr	9.53674e-06	1.90735e-06	3.8147e-06	6.29425e-05	1.90735e-06	1.90735e-06	1.90735e-06	0.105398
3	3	Mn	1.90735e-06	1.90735e-06	1.90735e-06	4.76837e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
4	4	Fe	3.8147e-06	1.90735e-06	3.8147e-06	6.29425e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
5	5	Co	3.62396e-05	9.53674e-06	1.90735e-06	0.0399895	1.90735e-06	1.90735e-06	1.90735e-06	1.33514e-05
6	6	Ni	1.90735e-06	0.000104904	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.0362339
7	7	Cu	3.8147e-06	3.8147e-06	5.72205e-06	9.53674e-06	1.90735e-06	1.90735e-06	1.33514e-05	0.000585556

RF vs CNN 20 Augmentation Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	34.43	88.20 $\pm$ 0.12	91.76 $\pm$ 0.63	93.84 $ \pm$ 0.13	97.30 $ \pm$ 0.65	81.98 $ \pm$ 0.20	88.04 $ \pm$ 0.86	88.67 $ \pm$ 0.17	90.19 $ \pm$ 0.53	64.08 $\pm$0.23	74.40 $\pm$1.37	0.060 $\pm$0.000	0.060 $\pm$0.002	80.77 $\pm$0.18	88.40 $\pm$1.18	0.015 $\pm$0.000	0.012 $\pm$0.001
1	1	V	34.35	86.56 $\pm$ 0.15	89.19 $\pm$ 0.60	94.64 $ \pm$ 0.09	96.57 $ \pm$ 0.29	78.81 $ \pm$ 0.24	84.18 $ \pm$ 0.83	85.87 $ \pm$ 0.17	87.06 $ \pm$ 0.92	84.88 $\pm$0.05	88.04 $\pm$0.59	0.070 $\pm$0.000	0.060 $\pm$0.002	94.90 $\pm$0.03	96.77 $\pm$0.20	0.014 $\pm$0.000	0.012 $\pm$0.000
2	2	Cr	34.93	90.76 $\pm$ 0.21	93.63 $\pm$ 1.90	97.64 $ \pm$ 0.10	99.07 $ \pm$ 0.72	85.29 $ \pm$ 0.35	90.32 $ \pm$ 2.66	89.29 $ \pm$ 0.27	91.61 $ \pm$ 2.37	87.27 $\pm$0.10	92.34 $\pm$0.61	0.060 $\pm$0.000	0.050 $\pm$0.002	92.10 $\pm$0.09	95.27 $\pm$0.55	0.020 $\pm$0.000	0.018 $\pm$0.002
3	3	Mn	34.54	87.45 $\pm$ 0.09	89.27 $\pm$ 0.61	96.27 $ \pm$ 0.05	98.04 $ \pm$ 0.38	81.85 $ \pm$ 0.15	84.69 $ \pm$ 0.66	84.95 $ \pm$ 0.13	85.86 $ \pm$ 0.97	85.05 $\pm$0.07	90.65 $\pm$0.41	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.05	93.75 $\pm$0.43	0.018 $\pm$0.000	0.016 $\pm$0.001
4	4	Fe	35.2	86.42 $\pm$ 0.14	88.62 $\pm$ 0.64	91.82 $ \pm$ 0.12	93.93 $ \pm$ 0.44	79.99 $ \pm$ 0.21	83.69 $ \pm$ 0.83	87.57 $ \pm$ 0.14	88.49 $ \pm$ 0.94	78.32 $\pm$0.07	82.06 $\pm$1.90	0.100 $\pm$0.000	0.080 $\pm$0.003	86.44 $\pm$0.07	90.39 $\pm$0.63	0.017 $\pm$0.000	0.015 $\pm$0.001
5	5	Co	34.19	88.75 $\pm$ 0.14	90.53 $\pm$ 0.86	93.91 $ \pm$ 0.12	96.09 $ \pm$ 0.99	82.50 $ \pm$ 0.23	86.05 $ \pm$ 1.11	89.60 $ \pm$ 0.18	89.69 $ \pm$ 0.96	80.89 $\pm$0.10	87.61 $\pm$0.65	0.070 $\pm$0.000	0.060 $\pm$0.002	89.87 $\pm$0.07	91.87 $\pm$0.71	0.018 $\pm$0.000	0.017 $\pm$0.002
6	6	Ni	34.98	89.21 $\pm$ 0.13	91.30 $\pm$ 0.76	96.18 $ \pm$ 0.13	97.21 $ \pm$ 0.63	83.56 $ \pm$ 0.19	86.94 $ \pm$ 1.19	88.06 $ \pm$ 0.15	90.02 $ \pm$ 0.70	62.85 $\pm$0.31	77.69 $\pm$2.12	0.060 $\pm$0.000	0.050 $\pm$0.001	88.30 $\pm$0.10	91.35 $\pm$1.20	0.016 $\pm$0.000	0.015 $\pm$0.002
7	7	Cu	34.78	88.89 $\pm$ 0.14	92.75 $\pm$ 0.88	90.90 $ \pm$ 0.17	94.47 $ \pm$ 0.70	84.98 $ \pm$ 0.18	89.68 $ \pm$ 1.21	91.25 $ \pm$ 0.12	94.21 $ \pm$ 0.83	75.65 $\pm$0.14	89.83 $\pm$0.46	0.080 $\pm$0.000	0.050 $\pm$0.001	61.36 $\pm$0.20	67.00 $\pm$1.55	0.053 $\pm$0.000	0.049 $\pm$0.003
8	8	'Avgs.'	34.67	88.28	90.88	94.4	96.58	82.37	86.7	88.16	89.64	77.37	85.33	0.07	0.06	85.73	89.35	0.02	0.02

RF vs CNN 20 Augmentation P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
1	1	V	1.90735e-06	1.90735e-06	1.90735e-06	0.000133514	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
2	2	Cr	0.000707626	9.53674e-06	2.67029e-05	0.000850677	1.90735e-06	1.90735e-06	1.90735e-06	0.000585556
3	3	Mn	1.90735e-06	1.90735e-06	1.90735e-06	0.000850677	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-05
4	4	Fe	1.90735e-06	1.90735e-06	1.90735e-06	0.00120926	0.000322342	1.90735e-06	1.90735e-06	1.33514e-05
5	5	Co	3.8147e-06	5.72205e-06	1.90735e-06	0.756166	1.90735e-06	1.90735e-06	3.8147e-06	0.00271225
6	6	Ni	1.90735e-06	1.90735e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.0266418
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	9.53674e-06

RF vs CNN 10 Augmentation Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	34.43	88.20 $\pm$ 0.12	91.63 $\pm$ 0.61	93.84 $ \pm$ 0.13	97.44 $ \pm$ 0.41	81.98 $ \pm$ 0.20	87.73 $ \pm$ 0.92	88.67 $ \pm$ 0.17	89.94 $ \pm$ 0.79	64.08 $\pm$0.23	74.60 $\pm$1.15	0.060 $\pm$0.000	0.060 $\pm$0.002	80.77 $\pm$0.18	88.84 $\pm$1.22	0.015 $\pm$0.000	0.012 $\pm$0.001
1	1	V	34.35	86.56 $\pm$ 0.15	89.16 $\pm$ 0.62	94.64 $ \pm$ 0.09	96.53 $ \pm$ 0.42	78.81 $ \pm$ 0.24	84.07 $ \pm$ 1.02	85.87 $ \pm$ 0.17	87.10 $ \pm$ 0.69	84.88 $\pm$0.05	88.17 $\pm$0.52	0.070 $\pm$0.000	0.060 $\pm$0.001	94.90 $\pm$0.03	96.71 $\pm$0.24	0.014 $\pm$0.000	0.012 $\pm$0.001
2	2	Cr	34.93	90.76 $\pm$ 0.21	93.91 $\pm$ 0.96	97.64 $ \pm$ 0.10	99.18 $ \pm$ 0.32	85.29 $ \pm$ 0.35	90.70 $ \pm$ 1.48	89.29 $ \pm$ 0.27	91.94 $ \pm$ 1.22	87.27 $\pm$0.10	92.11 $\pm$0.40	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.09	95.31 $\pm$0.59	0.020 $\pm$0.000	0.018 $\pm$0.002
3	3	Mn	34.54	87.45 $\pm$ 0.09	89.68 $\pm$ 0.43	96.27 $ \pm$ 0.05	98.15 $ \pm$ 0.38	81.85 $ \pm$ 0.15	85.13 $ \pm$ 0.63	84.95 $ \pm$ 0.13	86.50 $ \pm$ 0.53	85.05 $\pm$0.07	90.68 $\pm$0.31	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.05	93.86 $\pm$0.32	0.018 $\pm$0.000	0.016 $\pm$0.001
4	4	Fe	35.2	86.42 $\pm$ 0.14	88.37 $\pm$ 0.53	91.82 $ \pm$ 0.12	93.89 $ \pm$ 0.48	79.99 $ \pm$ 0.21	83.19 $ \pm$ 1.01	87.57 $ \pm$ 0.14	88.26 $ \pm$ 0.48	78.32 $\pm$0.07	82.31 $\pm$0.44	0.100 $\pm$0.000	0.080 $\pm$0.001	86.44 $\pm$0.07	90.31 $\pm$0.70	0.017 $\pm$0.000	0.015 $\pm$0.001
5	5	Co	34.19	88.75 $\pm$ 0.14	90.95 $\pm$ 0.78	93.91 $ \pm$ 0.12	96.34 $ \pm$ 0.54	82.50 $ \pm$ 0.23	86.53 $ \pm$ 1.30	89.60 $ \pm$ 0.18	90.16 $ \pm$ 0.66	80.89 $\pm$0.10	87.99 $\pm$0.24	0.070 $\pm$0.000	0.050 $\pm$0.001	89.87 $\pm$0.07	91.84 $\pm$0.63	0.018 $\pm$0.000	0.017 $\pm$0.001
6	6	Ni	34.98	89.21 $\pm$ 0.13	91.53 $\pm$ 0.74	96.18 $ \pm$ 0.13	97.25 $ \pm$ 0.41	83.56 $ \pm$ 0.19	87.41 $ \pm$ 1.06	88.06 $ \pm$ 0.15	90.22 $ \pm$ 1.03	62.85 $\pm$0.31	77.76 $\pm$1.59	0.060 $\pm$0.000	0.050 $\pm$0.002	88.30 $\pm$0.10	91.22 $\pm$0.80	0.016 $\pm$0.000	0.015 $\pm$0.001
7	7	Cu	34.78	88.89 $\pm$ 0.14	92.78 $\pm$ 0.88	90.90 $ \pm$ 0.17	94.51 $ \pm$ 1.12	84.98 $ \pm$ 0.18	89.84 $ \pm$ 1.13	91.25 $ \pm$ 0.12	94.12 $ \pm$ 0.62	75.65 $\pm$0.14	89.81 $\pm$0.45	0.080 $\pm$0.000	0.050 $\pm$0.001	61.36 $\pm$0.20	63.89 $\pm$14.74	0.053 $\pm$0.000	0.051 $\pm$0.013
8	8	'Avgs.'	34.67	88.28	91.0	94.4	96.66	82.37	86.82	88.16	89.78	77.37	85.43	0.07	0.06	85.73	89.0	0.02	0.02

RF vs CNN 10 Augmentation P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	1.90735e-06	1.90735e-06	1.90735e-06	6.29425e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
1	1	V	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
2	2	Cr	1.90735e-06	1.90735e-06	1.90735e-06	5.72205e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.00198555
3	3	Mn	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
4	4	Fe	1.90735e-06	1.90735e-06	1.90735e-06	5.72205e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
5	5	Co	3.8147e-06	1.90735e-06	3.8147e-06	0.00485992	1.90735e-06	1.90735e-06	1.90735e-06	0.00271225
6	6	Ni	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.000850677
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.000707626	0.000850677

RF vs CNN 5 Augmentation Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	34.43	88.20 $\pm$ 0.12	91.31 $\pm$ 0.69	93.84 $ \pm$ 0.13	97.18 $ \pm$ 0.51	81.98 $ \pm$ 0.20	87.45 $ \pm$ 1.06	88.67 $ \pm$ 0.17	89.54 $ \pm$ 0.90	64.08 $\pm$0.23	74.37 $\pm$1.31	0.060 $\pm$0.000	0.060 $\pm$0.002	80.77 $\pm$0.18	88.53 $\pm$1.00	0.015 $\pm$0.000	0.012 $\pm$0.001
1	1	V	34.35	86.56 $\pm$ 0.15	89.22 $\pm$ 0.59	94.64 $ \pm$ 0.09	96.50 $ \pm$ 0.39	78.81 $ \pm$ 0.24	83.98 $ \pm$ 1.05	85.87 $ \pm$ 0.17	87.34 $ \pm$ 0.70	84.88 $\pm$0.05	88.06 $\pm$0.20	0.070 $\pm$0.000	0.060 $\pm$0.001	94.90 $\pm$0.03	96.74 $\pm$0.24	0.014 $\pm$0.000	0.012 $\pm$0.000
2	2	Cr	34.93	90.76 $\pm$ 0.21	93.89 $\pm$ 0.85	97.64 $ \pm$ 0.10	99.09 $ \pm$ 0.38	85.29 $ \pm$ 0.35	90.65 $ \pm$ 1.21	89.29 $ \pm$ 0.27	92.02 $ \pm$ 1.05	87.27 $\pm$0.10	92.12 $\pm$0.73	0.060 $\pm$0.000	0.050 $\pm$0.003	92.10 $\pm$0.09	95.39 $\pm$0.51	0.020 $\pm$0.000	0.018 $\pm$0.002
3	3	Mn	34.54	87.45 $\pm$ 0.09	89.58 $\pm$ 0.47	96.27 $ \pm$ 0.05	98.13 $ \pm$ 0.24	81.85 $ \pm$ 0.15	85.01 $ \pm$ 0.70	84.95 $ \pm$ 0.13	86.36 $ \pm$ 0.69	85.05 $\pm$0.07	90.70 $\pm$0.35	0.060 $\pm$0.000	0.050 $\pm$0.001	92.10 $\pm$0.05	93.83 $\pm$0.25	0.018 $\pm$0.000	0.016 $\pm$0.000
4	4	Fe	35.2	86.42 $\pm$ 0.14	88.16 $\pm$ 0.71	91.82 $ \pm$ 0.12	93.57 $ \pm$ 0.78	79.99 $ \pm$ 0.21	82.89 $ \pm$ 1.18	87.57 $ \pm$ 0.14	88.25 $ \pm$ 0.59	78.32 $\pm$0.07	82.30 $\pm$0.64	0.100 $\pm$0.000	0.080 $\pm$0.002	86.44 $\pm$0.07	90.35 $\pm$0.50	0.017 $\pm$0.000	0.015 $\pm$0.000
5	5	Co	34.19	88.75 $\pm$ 0.14	91.09 $\pm$ 0.55	93.91 $ \pm$ 0.12	96.33 $ \pm$ 0.51	82.50 $ \pm$ 0.23	86.70 $ \pm$ 0.88	89.60 $ \pm$ 0.18	90.39 $ \pm$ 0.63	80.89 $\pm$0.10	87.90 $\pm$0.68	0.070 $\pm$0.000	0.060 $\pm$0.002	89.87 $\pm$0.07	92.15 $\pm$0.41	0.018 $\pm$0.000	0.017 $\pm$0.001
6	6	Ni	34.98	89.21 $\pm$ 0.13	91.60 $\pm$ 0.71	96.18 $ \pm$ 0.13	97.36 $ \pm$ 0.48	83.56 $ \pm$ 0.19	87.44 $ \pm$ 1.01	88.06 $ \pm$ 0.15	90.27 $ \pm$ 0.83	62.85 $\pm$0.31	76.97 $\pm$2.80	0.060 $\pm$0.000	0.050 $\pm$0.003	88.30 $\pm$0.10	91.34 $\pm$0.85	0.016 $\pm$0.000	0.015 $\pm$0.002
7	7	Cu	34.78	88.89 $\pm$ 0.14	92.99 $\pm$ 0.78	90.90 $ \pm$ 0.17	94.57 $ \pm$ 0.86	84.98 $ \pm$ 0.18	89.99 $ \pm$ 1.10	91.25 $ \pm$ 0.12	94.51 $ \pm$ 0.52	75.65 $\pm$0.14	89.59 $\pm$0.53	0.080 $\pm$0.000	0.050 $\pm$0.002	61.36 $\pm$0.20	66.71 $\pm$1.70	0.053 $\pm$0.000	0.049 $\pm$0.002
8	8	'Avgs.'	34.67	88.28	90.98	94.4	96.59	82.37	86.76	88.16	89.84	77.37	85.25	0.07	0.06	85.73	89.38	0.02	0.02

RF vs CNN 5 Augmentation P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	1.90735e-06	1.90735e-06	1.90735e-06	0.000585556	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
1	1	V	1.90735e-06	1.90735e-06	1.90735e-06	5.72205e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
2	2	Cr	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.000167847
3	3	Mn	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
4	4	Fe	1.90735e-06	1.90735e-06	1.90735e-06	0.000394821	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
5	5	Co	1.90735e-06	1.90735e-06	1.90735e-06	0.000167847	1.90735e-06	1.90735e-06	1.90735e-06	1.33514e-05
6	6	Ni	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	0.00168991
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	3.8147e-06

RF vs DL Augmentation2 Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	52.12	81.38 $\pm$ 0.20	82.11 $\pm$ 1.08	72.19 $ \pm$ 0.62	76.15 $ \pm$ 2.75	80.76 $ \pm$ 0.24	82.43 $ \pm$ 1.27	83.90 $ \pm$ 0.26	82.82 $ \pm$ 1.02	53.95 $\pm$0.68	65.82 $\pm$3.34	0.070 $\pm$0.000	0.060 $\pm$0.003	80.92 $\pm$0.35	84.32 $\pm$2.54	0.015 $\pm$0.000	0.013 $\pm$0.001
1	1	V	35.6	82.41 $\pm$ 0.21	82.21 $\pm$ 0.88	91.31 $ \pm$ 0.21	90.84 $ \pm$ 0.81	73.70 $ \pm$ 0.36	75.16 $ \pm$ 1.39	82.85 $ \pm$ 0.22	82.02 $ \pm$ 1.32	82.97 $\pm$0.08	81.87 $\pm$1.10	0.070 $\pm$0.000	0.080 $\pm$0.002	92.22 $\pm$0.07	92.95 $\pm$0.76	0.015 $\pm$0.000	0.014 $\pm$0.000
2	2	Cr	54.98	88.48 $\pm$ 0.44	87.42 $\pm$ 1.39	96.92 $ \pm$ 0.42	96.72 $ \pm$ 1.22	77.55 $ \pm$ 0.89	75.93 $ \pm$ 2.80	90.41 $ \pm$ 0.35	89.41 $ \pm$ 1.09	89.35 $\pm$0.14	90.68 $\pm$0.84	0.070 $\pm$0.000	0.060 $\pm$0.002	89.61 $\pm$0.31	89.65 $\pm$1.16	0.022 $\pm$0.000	0.022 $\pm$0.001
3	3	Mn	48.79	81.66 $\pm$ 0.28	81.13 $\pm$ 0.79	65.55 $ \pm$ 0.73	70.73 $ \pm$ 3.03	80.70 $ \pm$ 0.29	80.47 $ \pm$ 0.90	84.22 $ \pm$ 0.30	82.61 $ \pm$ 0.79	87.29 $\pm$0.12	88.39 $\pm$0.82	0.060 $\pm$0.000	0.050 $\pm$0.002	90.12 $\pm$0.10	91.94 $\pm$0.59	0.018 $\pm$0.000	0.017 $\pm$0.001
4	4	Fe	43.09	83.90 $\pm$ 0.28	82.60 $\pm$ 0.88	86.07 $ \pm$ 0.59	84.57 $ \pm$ 1.52	80.79 $ \pm$ 0.36	79.75 $ \pm$ 1.21	86.13 $ \pm$ 0.27	84.74 $ \pm$ 0.90	74.41 $\pm$0.20	72.67 $\pm$1.52	0.100 $\pm$0.000	0.100 $\pm$0.002	85.90 $\pm$0.09	88.06 $\pm$0.85	0.018 $\pm$0.000	0.017 $\pm$0.001
5	5	Co	53.55	80.94 $\pm$ 0.45	80.00 $\pm$ 1.57	80.37 $ \pm$ 0.41	82.47 $ \pm$ 2.05	64.97 $ \pm$ 0.91	65.20 $ \pm$ 3.09	89.14 $ \pm$ 0.34	87.03 $ \pm$ 1.27	78.97 $\pm$0.33	80.88 $\pm$1.01	0.080 $\pm$0.001	0.070 $\pm$0.002	84.72 $\pm$0.13	82.96 $\pm$1.58	0.021 $\pm$0.000	0.020 $\pm$0.001
6	6	Ni	61.72	81.29 $\pm$ 0.42	80.76 $\pm$ 1.17	61.03 $ \pm$ 1.11	57.75 $ \pm$ 3.06	70.06 $ \pm$ 0.79	70.13 $ \pm$ 2.06	89.46 $ \pm$ 0.23	88.76 $ \pm$ 1.02	47.50 $\pm$0.60	46.21 $\pm$7.42	0.070 $\pm$0.000	0.060 $\pm$0.002	92.57 $\pm$0.12	90.77 $\pm$1.98	0.016 $\pm$0.000	0.015 $\pm$0.001
7	7	Cu	63.82	83.42 $\pm$ 0.34	79.46 $\pm$ 1.23	74.96 $ \pm$ 0.62	65.34 $ \pm$ 2.41	86.73 $ \pm$ 0.30	83.78 $ \pm$ 1.16	79.99 $ \pm$ 0.55	77.38 $ \pm$ 1.28	72.20 $\pm$0.31	79.20 $\pm$1.58	0.080 $\pm$0.000	0.070 $\pm$0.002	60.05 $\pm$0.30	56.57 $\pm$3.68	0.052 $\pm$0.000	0.053 $\pm$0.003
8	8	'Avgs.'	51.71	82.93	81.96	78.55	78.07	76.91	76.61	85.76	84.35	73.33	75.71	0.08	0.07	84.51	84.65	0.02	0.02

RF vs DL Augmentation2 P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	0.00729561	3.8147e-06	6.29425e-05	0.000707626	1.90735e-06	1.90735e-06	0.000104904	1.90735e-06
1	1	V	0.294252	0.0266418	0.000585556	0.0214844	0.00101662	0.000104904	0.000585556	1.90735e-06
2	2	Cr	0.00830841	0.573169	0.0637226	0.000167847	1.33514e-05	1.90735e-06	0.956329	0.230513
3	3	Mn	0.0106888	1.33514e-05	0.34881	3.8147e-06	6.29425e-05	1.90735e-05	1.90735e-06	0.000261307
4	4	Fe	9.53674e-06	0.000850677	0.00315285	3.8147e-06	1.90735e-05	0.00198555	1.90735e-06	1.90735e-06
5	5	Co	0.0106888	0.000482559	0.840822	5.72205e-06	1.90735e-06	1.90735e-06	0.000209808	0.123093
6	6	Ni	0.142906	0.000394821	0.812355	0.0239506	0.674223	2.67029e-05	0.000322342	0.34881
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	9.53674e-06	1.90735e-06	1.90735e-06	0.00198555	0.132727

RF vs CNN 20 Augmentation2 Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	52.12	81.38 $\pm$ 0.20	82.04 $\pm$ 0.88	72.19 $ \pm$ 0.62	75.80 $ \pm$ 2.19	80.76 $ \pm$ 0.24	82.46 $ \pm$ 1.04	83.90 $ \pm$ 0.26	82.67 $ \pm$ 1.02	53.95 $\pm$0.68	64.14 $\pm$2.44	0.070 $\pm$0.000	0.060 $\pm$0.002	80.92 $\pm$0.35	84.64 $\pm$2.05	0.015 $\pm$0.000	0.013 $\pm$0.001
1	1	V	35.6	82.41 $\pm$ 0.21	82.27 $\pm$ 0.76	91.31 $ \pm$ 0.21	90.88 $ \pm$ 0.72	73.70 $ \pm$ 0.36	75.40 $ \pm$ 1.06	82.85 $ \pm$ 0.22	81.99 $ \pm$ 1.04	82.97 $\pm$0.08	81.95 $\pm$1.21	0.070 $\pm$0.000	0.080 $\pm$0.002	92.22 $\pm$0.07	92.83 $\pm$0.54	0.015 $\pm$0.000	0.014 $\pm$0.000
2	2	Cr	54.98	88.48 $\pm$ 0.44	87.24 $\pm$ 1.51	96.92 $ \pm$ 0.42	96.90 $ \pm$ 1.06	77.55 $ \pm$ 0.89	75.63 $ \pm$ 2.31	90.41 $ \pm$ 0.35	89.14 $ \pm$ 1.49	89.35 $\pm$0.14	90.80 $\pm$0.62	0.070 $\pm$0.000	0.060 $\pm$0.002	89.61 $\pm$0.31	89.39 $\pm$1.26	0.022 $\pm$0.000	0.022 $\pm$0.001
3	3	Mn	48.79	81.66 $\pm$ 0.28	80.98 $\pm$ 0.94	65.55 $ \pm$ 0.73	69.13 $ \pm$ 3.17	80.70 $ \pm$ 0.29	80.23 $ \pm$ 1.21	84.22 $ \pm$ 0.30	82.65 $ \pm$ 0.84	87.29 $\pm$0.12	88.47 $\pm$0.81	0.060 $\pm$0.000	0.050 $\pm$0.001	90.12 $\pm$0.10	91.55 $\pm$0.91	0.018 $\pm$0.000	0.017 $\pm$0.001
4	4	Fe	43.09	83.90 $\pm$ 0.28	82.45 $\pm$ 0.83	86.07 $ \pm$ 0.59	84.53 $ \pm$ 1.46	80.79 $ \pm$ 0.36	79.57 $ \pm$ 1.13	86.13 $ \pm$ 0.27	84.56 $ \pm$ 1.03	74.41 $\pm$0.20	73.58 $\pm$1.47	0.100 $\pm$0.000	0.100 $\pm$0.003	85.90 $\pm$0.09	88.22 $\pm$0.76	0.018 $\pm$0.000	0.017 $\pm$0.001
5	5	Co	53.55	80.94 $\pm$ 0.45	80.09 $\pm$ 1.25	80.37 $ \pm$ 0.41	82.94 $ \pm$ 1.87	64.97 $ \pm$ 0.91	66.15 $ \pm$ 1.81	89.14 $ \pm$ 0.34	86.79 $ \pm$ 1.17	78.97 $\pm$0.33	80.36 $\pm$1.18	0.080 $\pm$0.001	0.070 $\pm$0.002	84.72 $\pm$0.13	82.05 $\pm$1.97	0.021 $\pm$0.000	0.021 $\pm$0.001
6	6	Ni	61.72	81.29 $\pm$ 0.42	79.96 $\pm$ 1.65	61.03 $ \pm$ 1.11	59.02 $ \pm$ 2.51	70.06 $ \pm$ 0.79	69.02 $ \pm$ 2.57	89.46 $ \pm$ 0.23	87.95 $ \pm$ 1.41	47.50 $\pm$0.60	46.36 $\pm$4.97	0.070 $\pm$0.000	0.060 $\pm$0.002	92.57 $\pm$0.12	90.33 $\pm$1.91	0.016 $\pm$0.000	0.016 $\pm$0.001
7	7	Cu	63.82	83.42 $\pm$ 0.34	79.96 $\pm$ 1.58	74.96 $ \pm$ 0.62	66.46 $ \pm$ 3.38	86.73 $ \pm$ 0.30	84.29 $ \pm$ 1.33	79.99 $ \pm$ 0.55	77.28 $ \pm$ 2.00	72.20 $\pm$0.31	79.68 $\pm$1.32	0.080 $\pm$0.000	0.060 $\pm$0.002	60.05 $\pm$0.30	55.34 $\pm$3.10	0.052 $\pm$0.000	0.054 $\pm$0.003
8	8	'Avgs.'	51.71	82.93	81.87	78.55	78.21	76.91	76.59	85.76	84.13	73.33	75.67	0.08	0.07	84.51	84.29	0.02	0.02

RF vs CNN 20 Augmentation2 P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	0.00638962	1.33514e-05	9.53674e-06	6.29425e-05	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06
1	1	V	0.474905	0.0327682	3.62396e-05	0.00422096	0.00143242	1.33514e-05	0.000133514	1.90735e-06
2	2	Cr	0.00168991	0.844628	0.00168991	0.00120926	1.90735e-06	1.90735e-06	0.409098	0.595819
3	3	Mn	0.00943565	0.000209808	0.0695801	5.72205e-06	1.90735e-05	1.90735e-06	1.90735e-05	0.00101662
4	4	Fe	9.53674e-06	0.00101662	0.000322342	1.90735e-06	0.0214844	1.90735e-05	1.90735e-06	3.8147e-06
5	5	Co	0.0192337	2.67029e-05	0.0106888	1.90735e-06	0.000394821	8.2016e-05	3.8147e-06	0.647655
6	6	Ni	0.00271225	0.00638962	0.20245	1.90735e-05	0.430433	1.90735e-06	1.90735e-06	0.647655
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	1.33514e-05	1.90735e-06	1.90735e-06	1.90735e-06	0.044054

RF vs CNN 10 Augmentation2 Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	52.12	81.38 $\pm$ 0.20	81.70 $\pm$ 0.94	72.19 $ \pm$ 0.62	76.64 $ \pm$ 3.22	80.76 $ \pm$ 0.24	82.11 $ \pm$ 1.02	83.90 $ \pm$ 0.26	82.09 $ \pm$ 1.45	53.95 $\pm$0.68	64.46 $\pm$2.44	0.070 $\pm$0.000	0.060 $\pm$0.002	80.92 $\pm$0.35	84.60 $\pm$3.23	0.015 $\pm$0.000	0.013 $\pm$0.001
1	1	V	35.6	82.41 $\pm$ 0.21	82.24 $\pm$ 0.79	91.31 $ \pm$ 0.21	90.87 $ \pm$ 0.70	73.70 $ \pm$ 0.36	75.02 $ \pm$ 1.47	82.85 $ \pm$ 0.22	82.16 $ \pm$ 0.87	82.97 $\pm$0.08	81.88 $\pm$0.71	0.070 $\pm$0.000	0.080 $\pm$0.002	92.22 $\pm$0.07	92.85 $\pm$0.63	0.015 $\pm$0.000	0.014 $\pm$0.001
2	2	Cr	54.98	88.48 $\pm$ 0.44	87.08 $\pm$ 0.82	96.92 $ \pm$ 0.42	97.04 $ \pm$ 1.01	77.55 $ \pm$ 0.89	74.98 $ \pm$ 1.76	90.41 $ \pm$ 0.35	89.06 $ \pm$ 0.76	89.35 $\pm$0.14	90.68 $\pm$1.06	0.070 $\pm$0.000	0.060 $\pm$0.003	89.61 $\pm$0.31	88.31 $\pm$1.46	0.022 $\pm$0.000	0.023 $\pm$0.002
3	3	Mn	48.79	81.66 $\pm$ 0.28	81.47 $\pm$ 1.10	65.55 $ \pm$ 0.73	70.41 $ \pm$ 3.03	80.70 $ \pm$ 0.29	80.53 $ \pm$ 1.57	84.22 $ \pm$ 0.30	83.24 $ \pm$ 0.81	87.29 $\pm$0.12	88.16 $\pm$0.70	0.060 $\pm$0.000	0.050 $\pm$0.002	90.12 $\pm$0.10	91.79 $\pm$0.60	0.018 $\pm$0.000	0.017 $\pm$0.001
4	4	Fe	43.09	83.90 $\pm$ 0.28	82.75 $\pm$ 0.83	86.07 $ \pm$ 0.59	84.54 $ \pm$ 1.41	80.79 $ \pm$ 0.36	80.13 $ \pm$ 1.09	86.13 $ \pm$ 0.27	84.78 $ \pm$ 0.71	74.41 $\pm$0.20	73.17 $\pm$2.29	0.100 $\pm$0.000	0.100 $\pm$0.002	85.90 $\pm$0.09	88.06 $\pm$0.60	0.018 $\pm$0.000	0.016 $\pm$0.000
5	5	Co	53.55	80.94 $\pm$ 0.45	79.89 $\pm$ 1.19	80.37 $ \pm$ 0.41	82.33 $ \pm$ 1.67	64.97 $ \pm$ 0.91	65.73 $ \pm$ 2.01	89.14 $ \pm$ 0.34	86.84 $ \pm$ 1.05	78.97 $\pm$0.33	80.64 $\pm$1.42	0.080 $\pm$0.001	0.070 $\pm$0.002	84.72 $\pm$0.13	82.26 $\pm$1.62	0.021 $\pm$0.000	0.020 $\pm$0.001
6	6	Ni	61.72	81.29 $\pm$ 0.42	80.50 $\pm$ 1.17	61.03 $ \pm$ 1.11	59.00 $ \pm$ 3.40	70.06 $ \pm$ 0.79	69.66 $ \pm$ 1.45	89.46 $ \pm$ 0.23	88.39 $ \pm$ 0.92	47.50 $\pm$0.60	45.37 $\pm$4.72	0.070 $\pm$0.000	0.060 $\pm$0.002	92.57 $\pm$0.12	90.72 $\pm$1.59	0.016 $\pm$0.000	0.016 $\pm$0.001
7	7	Cu	63.82	83.42 $\pm$ 0.34	79.79 $\pm$ 1.45	74.96 $ \pm$ 0.62	65.59 $ \pm$ 1.93	86.73 $ \pm$ 0.30	84.10 $ \pm$ 1.47	79.99 $ \pm$ 0.55	77.48 $ \pm$ 1.48	72.20 $\pm$0.31	78.72 $\pm$1.93	0.080 $\pm$0.000	0.070 $\pm$0.002	60.05 $\pm$0.30	55.43 $\pm$3.09	0.052 $\pm$0.000	0.053 $\pm$0.003
8	8	'Avgs.'	51.71	82.93	81.93	78.55	78.3	76.91	76.53	85.76	84.26	73.33	75.38	0.08	0.07	84.51	84.25	0.02	0.02

RF vs CNN 10 Augmentation2 P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	0.230513	1.33514e-05	8.2016e-05	8.2016e-05	1.90735e-06	1.90735e-06	0.000261307	1.90735e-06
1	1	V	0.34881	0.0266418	0.00120926	0.0055809	1.33514e-05	2.67029e-05	0.000394821	3.8147e-06
2	2	Cr	2.67029e-05	0.595819	3.62396e-05	1.33514e-05	0.000133514	1.90735e-06	0.000394821	0.105398
3	3	Mn	0.674223	9.53674e-06	0.812355	0.000104904	1.90735e-05	1.90735e-05	1.90735e-06	0.000707626
4	4	Fe	2.67029e-05	0.000261307	0.0295753	9.53674e-06	0.0214844	3.8147e-06	1.90735e-06	1.90735e-06
5	5	Co	0.00232506	4.76837e-05	0.216167	5.72205e-06	0.000261307	0.000209808	5.72205e-06	0.388376
6	6	Ni	0.0239506	0.0327682	0.474905	0.000104904	0.0758514	1.90735e-06	1.90735e-05	0.329983
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	3.8147e-06	1.90735e-06	1.90735e-06	1.90735e-05	0.0531693

RF vs CNN 5 Augmentation2 Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	52.12	81.38 $\pm$ 0.20	81.80 $\pm$ 0.84	72.19 $ \pm$ 0.62	75.75 $ \pm$ 2.38	80.76 $ \pm$ 0.24	82.02 $ \pm$ 0.94	83.90 $ \pm$ 0.26	82.62 $ \pm$ 1.11	53.95 $\pm$0.68	64.82 $\pm$1.77	0.070 $\pm$0.000	0.060 $\pm$0.002	80.92 $\pm$0.35	84.07 $\pm$2.27	0.015 $\pm$0.000	0.013 $\pm$0.001
1	1	V	35.6	82.41 $\pm$ 0.21	82.54 $\pm$ 0.63	91.31 $ \pm$ 0.21	90.82 $ \pm$ 0.77	73.70 $ \pm$ 0.36	75.45 $ \pm$ 1.02	82.85 $ \pm$ 0.22	82.64 $ \pm$ 1.00	82.97 $\pm$0.08	81.63 $\pm$1.28	0.070 $\pm$0.000	0.080 $\pm$0.002	92.22 $\pm$0.07	93.30 $\pm$0.76	0.015 $\pm$0.000	0.014 $\pm$0.001
2	2	Cr	54.98	88.48 $\pm$ 0.44	87.55 $\pm$ 1.15	96.92 $ \pm$ 0.42	96.91 $ \pm$ 1.02	77.55 $ \pm$ 0.89	76.03 $ \pm$ 2.06	90.41 $ \pm$ 0.35	89.50 $ \pm$ 1.11	89.35 $\pm$0.14	90.57 $\pm$0.85	0.070 $\pm$0.000	0.060 $\pm$0.003	89.61 $\pm$0.31	89.43 $\pm$1.32	0.022 $\pm$0.000	0.022 $\pm$0.001
3	3	Mn	48.79	81.66 $\pm$ 0.28	81.02 $\pm$ 0.84	65.55 $ \pm$ 0.73	68.82 $ \pm$ 3.59	80.70 $ \pm$ 0.29	80.31 $ \pm$ 0.86	84.22 $ \pm$ 0.30	82.69 $ \pm$ 0.96	87.29 $\pm$0.12	88.61 $\pm$0.79	0.060 $\pm$0.000	0.050 $\pm$0.001	90.12 $\pm$0.10	91.63 $\pm$0.89	0.018 $\pm$0.000	0.018 $\pm$0.001
4	4	Fe	43.09	83.90 $\pm$ 0.28	82.07 $\pm$ 0.81	86.07 $ \pm$ 0.59	84.17 $ \pm$ 1.45	80.79 $ \pm$ 0.36	79.19 $ \pm$ 1.11	86.13 $ \pm$ 0.27	84.19 $ \pm$ 0.82	74.41 $\pm$0.20	72.63 $\pm$1.80	0.100 $\pm$0.000	0.100 $\pm$0.002	85.90 $\pm$0.09	88.09 $\pm$0.77	0.018 $\pm$0.000	0.017 $\pm$0.001
5	5	Co	53.55	80.94 $\pm$ 0.45	79.59 $\pm$ 1.55	80.37 $ \pm$ 0.41	82.95 $ \pm$ 1.66	64.97 $ \pm$ 0.91	65.20 $ \pm$ 2.52	89.14 $ \pm$ 0.34	86.36 $ \pm$ 1.32	78.97 $\pm$0.33	80.18 $\pm$1.43	0.080 $\pm$0.001	0.080 $\pm$0.002	84.72 $\pm$0.13	81.61 $\pm$2.10	0.021 $\pm$0.000	0.021 $\pm$0.001
6	6	Ni	61.72	81.29 $\pm$ 0.42	80.30 $\pm$ 1.23	61.03 $ \pm$ 1.11	58.53 $ \pm$ 3.76	70.06 $ \pm$ 0.79	69.96 $ \pm$ 1.65	89.46 $ \pm$ 0.23	88.17 $ \pm$ 0.85	47.50 $\pm$0.60	45.01 $\pm$3.48	0.070 $\pm$0.000	0.060 $\pm$0.002	92.57 $\pm$0.12	90.41 $\pm$1.87	0.016 $\pm$0.000	0.016 $\pm$0.002
7	7	Cu	63.82	83.42 $\pm$ 0.34	79.51 $\pm$ 1.01	74.96 $ \pm$ 0.62	65.40 $ \pm$ 2.22	86.73 $ \pm$ 0.30	83.95 $ \pm$ 0.90	79.99 $ \pm$ 0.55	76.64 $ \pm$ 1.33	72.20 $\pm$0.31	78.33 $\pm$1.83	0.080 $\pm$0.000	0.070 $\pm$0.002	60.05 $\pm$0.30	55.98 $\pm$3.11	0.052 $\pm$0.000	0.053 $\pm$0.003
8	8	'Avgs.'	51.71	82.93	81.8	78.55	77.92	76.91	76.51	85.76	84.1	73.33	75.22	0.08	0.07	84.51	84.31	0.02	0.02

RF vs CNN 5 Augmentation2 P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	0.0695801	5.72205e-06	3.62396e-05	0.000133514	1.90735e-06	1.90735e-06	8.2016e-05	1.90735e-06
1	1	V	0.329983	0.0136166	5.72205e-06	0.474905	3.62396e-05	1.90735e-06	8.2016e-05	3.8147e-06
2	2	Cr	0.00830841	0.71719	0.00943565	0.00943565	2.67029e-05	3.8147e-06	0.545876	0.08255
3	3	Mn	0.00638962	0.000394821	0.0637226	1.90735e-06	9.53674e-06	1.90735e-06	9.53674e-06	0.00198555
4	4	Fe	3.8147e-06	0.000133514	6.29425e-05	1.90735e-06	0.000133514	0.000482559	1.90735e-06	8.2016e-05
5	5	Co	0.00198555	9.53674e-06	0.840822	1.90735e-06	0.00485992	0.00422096	9.53674e-06	0.812355
6	6	Ni	0.00830841	0.00485992	0.927279	9.53674e-06	0.00365448	3.8147e-06	9.53674e-06	0.189348
7	7	Cu	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	1.90735e-06	6.29425e-05	0.20245

RF vs AutoML Performance

	Unnamed: 0	NN-Material	NN- Coord Baseline	RF- Coord Acc.	NN- Coord Acc.	RF- Coord F1 (4)	NN- Coord F1 (4)	RF- Coord F1 (5)	NN- Coord F1 (5)	RF- Coord F1 (6)	NN- Coord F1 (6)	RF- Bader $R^2$	NN- Bader $R^2$	RF- Bader MAE	NN- Bader MAE	RF- Mean NN $R^2$	NN- Mean NN $R^2$	RF- Mean NN-MAE	NN- Mean NN-MAE
0	0	Ti	52.12	91.15 $\pm$ 0.59	90.45 $\pm$ 1.06	97.86 $ \pm$ 0.62	97.63 $ \pm$ 0.65	86.81 $ \pm$ 0.86	85.96 $ \pm$ 1.41	89.12 $ \pm$ 0.84	88.11 $ \pm$ 1.79	52.73 $\pm$9.28	52.73 $\pm$9.28	0.060 $\pm$0.003	0.150 $\pm$0.013	73.82 $\pm$4.69	63.67 $\pm$22.68	0.015 $\pm$0.001	0.057 $\pm$0.006
1	1	V	35.6	88.12 $\pm$ 0.82	86.21 $\pm$ 1.05	95.51 $ \pm$ 0.60	94.90 $ \pm$ 0.70	81.56 $ \pm$ 1.29	79.41 $ \pm$ 1.47	87.00 $ \pm$ 1.14	84.31 $ \pm$ 1.76	78.27 $\pm$3.42	78.27 $\pm$3.42	0.070 $\pm$0.003	0.270 $\pm$0.011	93.18 $\pm$1.30	92.39 $\pm$1.25	0.014 $\pm$0.001	0.119 $\pm$0.004
2	2	Cr	54.98	94.40 $\pm$ 0.85	93.48 $\pm$ 0.81	99.26 $ \pm$ 0.43	99.18 $ \pm$ 0.46	91.69 $ \pm$ 1.34	90.55 $ \pm$ 1.27	92.44 $ \pm$ 1.13	90.95 $ \pm$ 0.96	78.06 $\pm$7.64	78.06 $\pm$7.64	0.070 $\pm$0.003	0.260 $\pm$0.018	91.32 $\pm$2.69	88.58 $\pm$4.75	0.020 $\pm$0.002	0.155 $\pm$0.010
3	3	Mn	48.79	89.01 $\pm$ 0.67	87.18 $\pm$ 0.97	98.87 $ \pm$ 0.31	98.01 $ \pm$ 0.58	84.08 $ \pm$ 0.91	81.22 $ \pm$ 1.73	84.87 $ \pm$ 1.08	82.98 $ \pm$ 1.12	82.82 $\pm$2.72	82.82 $\pm$2.72	0.060 $\pm$0.002	0.250 $\pm$0.005	90.86 $\pm$1.17	88.77 $\pm$2.54	0.017 $\pm$0.000	0.125 $\pm$0.004
4	4	Fe	43.09	90.41 $\pm$ 0.56	88.43 $\pm$ 0.98	96.28 $ \pm$ 0.65	94.54 $ \pm$ 1.13	85.62 $ \pm$ 1.09	82.91 $ \pm$ 1.77	89.55 $ \pm$ 0.67	88.00 $ \pm$ 1.19	72.92 $\pm$5.72	72.92 $\pm$5.72	0.100 $\pm$0.002	0.260 $\pm$0.013	87.21 $\pm$1.92	85.50 $\pm$2.60	0.016 $\pm$0.001	0.100 $\pm$0.003
5	5	Co	53.55	92.34 $\pm$ 0.88	90.61 $\pm$ 1.18	97.05 $ \pm$ 0.78	96.86 $ \pm$ 0.52	88.42 $ \pm$ 1.33	86.17 $ \pm$ 1.86	91.64 $ \pm$ 1.07	89.03 $ \pm$ 1.63	72.49 $\pm$9.18	72.49 $\pm$9.18	0.070 $\pm$0.004	0.210 $\pm$0.016	87.94 $\pm$3.41	82.64 $\pm$5.50	0.018 $\pm$0.002	0.111 $\pm$0.005
6	6	Ni	61.72	94.13 $\pm$ 0.77	92.38 $\pm$ 1.44	99.25 $ \pm$ 0.33	98.75 $ \pm$ 0.59	91.34 $ \pm$ 1.23	88.88 $ \pm$ 2.30	92.20 $ \pm$ 0.99	89.94 $ \pm$ 1.95	36.69 $\pm$17.60	36.69 $\pm$17.60	0.060 $\pm$0.003	0.130 $\pm$0.009	86.59 $\pm$5.34	70.00 $\pm$29.98	0.015 $\pm$0.001	0.093 $\pm$0.009
7	7	Cu	63.82	95.60 $\pm$ 0.67	93.68 $\pm$ 1.70	96.83 $ \pm$ 0.79	95.10 $ \pm$ 1.79	93.50 $ \pm$ 1.00	90.46 $ \pm$ 2.65	96.51 $ \pm$ 0.52	95.41 $ \pm$ 0.99	73.89 $\pm$6.43	73.89 $\pm$6.43	0.080 $\pm$0.005	0.230 $\pm$0.010	57.16 $\pm$3.88	52.30 $\pm$6.14	0.054 $\pm$0.002	0.135 $\pm$0.007
8	8	'Avgs.'	51.71	91.89	90.3	97.61	96.87	87.88	85.7	90.42	88.59	68.48	68.48	0.07	0.22	83.51	77.98	0.02	0.11

RF vs AutoML P-Value

	Unnamed: 0	Material	P-Value Acc	P-Value F4	P-Value F5	P-Value F6	P-Value B R2	P-Value B MAE	P-Value MD R2	P-Value MD MAE
0	0	Ti	0.00358891	0.184181	0.0123742	0.0089676	nan	8.85746e-05	0.052222	8.85746e-05
1	1	V	0.000162856	0.00249501	0.00068061	0.000189012	nan	8.85746e-05	0.0303651	8.85746e-05
2	2	Cr	0.00068061	0.246137	0.00220394	0.000390231	nan	8.85746e-05	0.00249501	8.85746e-05
3	3	Mn	8.85746e-05	0.000103346	8.85746e-05	8.85746e-05	nan	8.85746e-05	0.00249501	8.85746e-05
4	4	Fe	8.85746e-05	0.000131834	8.85746e-05	0.000103346	nan	8.85746e-05	0.0303651	8.85746e-05
5	5	Co	0.000103346	0.444509	0.000189012	8.85746e-05	nan	8.85746e-05	0.000103346	8.85746e-05
6	6	Ni	8.85746e-05	0.00117656	8.85746e-05	0.000103346	nan	8.85746e-05	0.000891803	8.85746e-05
7	7	Cu	0.000103346	8.85746e-05	8.85746e-05	0.000162856	nan	8.85746e-05	0.00150729	8.85746e-05

Data:

training data: https://data.matr.io/4/

wget https://s3.amazonaws.com/publications.matr.io/4/deployment/data/xanes_2019.zip unzip xanes_2019.zip git clone https://github.com/fengchenLBL/trixs-dl-models.git cp -rf matrio_folder/spectral_data matrio_folder/model_data ./trixs-dl-models cd trixs-dl-models

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trixs-dl-models

Models

Results

RF vs DL Augmentation Performance

RF vs DL Augmentation P-Value

RF vs CNN 20 Augmentation Performance

RF vs CNN 20 Augmentation P-Value

RF vs CNN 10 Augmentation Performance

RF vs CNN 10 Augmentation P-Value

RF vs CNN 5 Augmentation Performance

RF vs CNN 5 Augmentation P-Value

RF vs DL Augmentation2 Performance

RF vs DL Augmentation2 P-Value

RF vs CNN 20 Augmentation2 Performance

RF vs CNN 20 Augmentation2 P-Value

RF vs CNN 10 Augmentation2 Performance

RF vs CNN 10 Augmentation2 P-Value

RF vs CNN 5 Augmentation2 Performance

RF vs CNN 5 Augmentation2 P-Value

RF vs AutoML Performance

RF vs AutoML P-Value

Data:

References:

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Name		Name	Last commit message	Last commit date
Latest commit History 134 Commits
figures_feffnorm		figures_feffnorm
README.md		README.md
Summary.ipynb		Summary.ipynb
Train_Run_DL_Models.ipynb		Train_Run_DL_Models.ipynb
Train_Run_DL_Models_AutoML.py		Train_Run_DL_Models_AutoML.py
Train_Run_DL_Models_CNN.ipynb		Train_Run_DL_Models_CNN.ipynb
Train_Run_DL_Models_CNN_moreData.ipynb		Train_Run_DL_Models_CNN_moreData.ipynb
Train_Run_DL_Models_CNN_moreData.py		Train_Run_DL_Models_CNN_moreData.py
Train_Run_DL_Models_CNN_moreData_10.ipynb		Train_Run_DL_Models_CNN_moreData_10.ipynb
Train_Run_DL_Models_CNN_moreData_10_P.ipynb		Train_Run_DL_Models_CNN_moreData_10_P.ipynb
Train_Run_DL_Models_CNN_moreData_10_P2.ipynb		Train_Run_DL_Models_CNN_moreData_10_P2.ipynb
Train_Run_DL_Models_CNN_moreData_10_P3.ipynb		Train_Run_DL_Models_CNN_moreData_10_P3.ipynb
Train_Run_DL_Models_CNN_moreData_10_V2.ipynb		Train_Run_DL_Models_CNN_moreData_10_V2.ipynb
Train_Run_DL_Models_CNN_moreData_20.ipynb		Train_Run_DL_Models_CNN_moreData_20.ipynb
Train_Run_DL_Models_CNN_moreData_20.py		Train_Run_DL_Models_CNN_moreData_20.py
Train_Run_DL_Models_CNN_moreData_20_P.ipynb		Train_Run_DL_Models_CNN_moreData_20_P.ipynb
Train_Run_DL_Models_CNN_moreData_20_P2.ipynb		Train_Run_DL_Models_CNN_moreData_20_P2.ipynb
Train_Run_DL_Models_CNN_moreData_20_P3.ipynb		Train_Run_DL_Models_CNN_moreData_20_P3.ipynb
Train_Run_DL_Models_CNN_moreData_20_V2.ipynb		Train_Run_DL_Models_CNN_moreData_20_V2.ipynb
Train_Run_DL_Models_CNN_moreData_5.ipynb		Train_Run_DL_Models_CNN_moreData_5.ipynb
Train_Run_DL_Models_CNN_moreData_5_P.ipynb		Train_Run_DL_Models_CNN_moreData_5_P.ipynb
Train_Run_DL_Models_CNN_moreData_5_P2.ipynb		Train_Run_DL_Models_CNN_moreData_5_P2.ipynb
Train_Run_DL_Models_CNN_moreData_5_P3.ipynb		Train_Run_DL_Models_CNN_moreData_5_P3.ipynb
Train_Run_DL_Models_CNN_moreData_5_V2.ipynb		Train_Run_DL_Models_CNN_moreData_5_V2.ipynb
Train_Run_DL_Models_CNN_originalData.ipynb		Train_Run_DL_Models_CNN_originalData.ipynb
Train_Run_DL_Models_CNN_originalData_10.ipynb		Train_Run_DL_Models_CNN_originalData_10.ipynb
Train_Run_DL_Models_CNN_originalData_20.ipynb		Train_Run_DL_Models_CNN_originalData_20.ipynb
Train_Run_DL_Models_V2.ipynb		Train_Run_DL_Models_V2.ipynb
Train_Run_DL_Models_dataAugmentation.ipynb		Train_Run_DL_Models_dataAugmentation.ipynb
Train_Run_DL_Models_moreData.ipynb		Train_Run_DL_Models_moreData.ipynb
Train_Run_DL_Models_moreData_P.ipynb		Train_Run_DL_Models_moreData_P.ipynb
Train_Run_DL_Models_moreData_P2.ipynb		Train_Run_DL_Models_moreData_P2.ipynb
Train_Run_DL_Models_moreData_P3.ipynb		Train_Run_DL_Models_moreData_P3.ipynb
Train_Run_DL_Models_moreData_V2.ipynb		Train_Run_DL_Models_moreData_V2.ipynb
Train_Run_DL_moreData.ipynb		Train_Run_DL_moreData.ipynb
Train_Run_Models.ipynb		Train_Run_Models.ipynb
Train_Run_Models_Original.ipynb		Train_Run_Models_Original.ipynb
Train_Run_Models_Original_debug.ipynb		Train_Run_Models_Original_debug.ipynb

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trixs-dl-models

Models

Results

RF vs DL Augmentation Performance

RF vs DL Augmentation P-Value

RF vs CNN 20 Augmentation Performance

RF vs CNN 20 Augmentation P-Value

RF vs CNN 10 Augmentation Performance

RF vs CNN 10 Augmentation P-Value

RF vs CNN 5 Augmentation Performance

RF vs CNN 5 Augmentation P-Value

RF vs DL Augmentation2 Performance

RF vs DL Augmentation2 P-Value

RF vs CNN 20 Augmentation2 Performance

RF vs CNN 20 Augmentation2 P-Value

RF vs CNN 10 Augmentation2 Performance

RF vs CNN 10 Augmentation2 P-Value

RF vs CNN 5 Augmentation2 Performance

RF vs CNN 5 Augmentation2 P-Value

RF vs AutoML Performance

RF vs AutoML P-Value

Data:

References:

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