Neural Network Learning Plugin

You can make your original estimation scheme by using Neural Network method.

How to make your original estimation scheme

1) Load molecular geometries & property information

If you make our original mol2 format files([example 1]), you can make an input set easily. 

@‹TRIPOS›MOLECULE
50-00-0
4 3 0 0 0
SMALL
GASTEIGER

@‹TRIPOS›ATOM
   1   O     0.698015  -0.000016  0.000004  O     1     UNK     -0.112100
   2   C     -0.552224  -0.000004  -0.000019  C     1     UNK     -0.228679
   3   H     -1.135525  -0.947502  0.000038  H     1     UNK     0.170392
   4   H     -1.135255  0.947658  0.000038  H     1     UNK     0.170387
@‹TRIPOS›BOND
    1    1    2    2
    2    2    3    1
    3    2    4    1
@‹TRIPOS›COMMENT
#Prop_1    0.35
#Dipole    2.9169
#CalcData  B3LYP/CEP-31G  Teach  Normal
[example 1] An example of mol2 format file including property, dipole moment and calculation data.


If you load mol2 files including property(#Prop_1), dipole moment(#Dipole) and calculation data(#CalcData), MolWorks can show Molecular Database frame including these data(Figure 1).


Figure 1. Molecular Database frame including property, dipole moment and calculation data.


You can control the list of Molecular Database frame by using Database Option frame(Figure 2). If you want to add/modify these text data, please refer to `How to Add/Modify Molecular Database`.


Figure 2. Database Option frame

2) Make input set for NN learning calculation

Next, please select NN_Learning tab (Figure 3). You can select `Create Input Set:` or `Load Input Set:`. If you want to make a new input set, please select `Create Input Set:`. If you want to load the saved input set, please select Load Input Set:`.


Figure 3. NN_Learning tab


In this step, let`s make a new input set. You can select `All Molecules`/`Selected Molecules`/`UnSelected Molecules`/`each shown molecule` from pull-down menu. If you select `All Molecules` and click Save button (Figure 4), you can save the input set including all molecules. If you select `Selected Molecules`/`UnSelected Molecules` menu, you can select target molecules by clicking Molecular Database frame.


Figure 4. Save button in NN_Learning tab


If you click Edit button (Figure 5), you can show/edit the input set text (Figure 6).


Figure 5. Edit button in NN_Learning tab



Figure 6. An example of input set for Neural Network Learning calculation

3) Start Neural Network learning calculation

When you click Learning Job Start button (Figure 7), Neural Network Learning calculation will start.


Figure 7. Learning Job Start button in NN_Learning tab

4) Show Neural Network Learning results

If you want to check the process of calculation, please click Show Results button (Figure 8). Then, you can see the output file (Figure 9). If you want to cancel the process of calculation, please click Cancel button.


Figure 8. Show Results button in NN_Leaning tab


Figure 9. An example of Neural Network Learning calculation output file

5) Make input set for Neural Network Test calculation

When the Neural Network Learning calculation is done, you can save/load the input set for Neural Network Test calculation. In this step, let`s make a new input set for Neural Network Test calculation. You can select `All Molecules`/`Selected Molecules`/`UnSelected Molecules`/`each shown molecule` from pull-down menu. If you select `All Molecules` and click Save button (Figure 10), you can save the input set including all molecules. If you select `Selected Molecules`/`UnSelected Molecules` menu, you can select target molecules by clicking Molecular Database frame.


Figure 10. Save button in NN_Learning tab

6) Start Neural Network Test calculation

When you click Test Job Start button (Figure 11), Neural Network Test calculation will start.


Figure 11. Test Job Start button in NN_Learning tab

7) Show Neural Network Test calculation results

If you click Show Results button (Figure 12). You can see the results of neural network test calculation. If you cancel the process of calculation, please click Cancel button.


Figure 12. Show Results button in NN_Learning tab

8) Register the parameter for neural network estimation

If you click Register button(Figure 13), you can add your original Neural Network estimation parameter to Neural Estimation tab.


Figure 13. Register button in NN_Learning tab

How to Add/Modify Molecular Database

1) After loading molecules, click Save Data button.

2) Open the saved file with Excel-like program.

3) Add/Modify several properties (Prop_1, Dipole, etc.).
4) Click Load Data button.

If the count of the saved file`s raw doesn`t match the count of Molecular Database`s row, you can`t load data from the saved file.