ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
BM Tree Fitting Gets Stuck in a Loop
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Description
I'm trying to refit the Disproportionation tree using some new training reactions I calculated. I tried using Matt's tree fitting script and it appears to be stuck in a loop. I don't know if I just haven't let it run long enough (tried 24 hours) or if there's a setting I need to change so it can break free.
I haven't figured out a good way to log the error, so here's a portion of what it keeps printing to the terminal:
3 *4 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
ERROR:root:C2H5-2
ERROR:root:C2H5-2
multiplicity 2
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 *1 C u1 p0 c0 {1,S} {6,S} {7,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
ERROR:root:C2H6
ERROR:root:C2H6
1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 *4 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
ERROR:root:C2H4
ERROR:root:C2H4
1 *3 C u0 p0 c0 {2,D} {3,S} {4,S}
2 *2 C u0 p0 c0 {1,D} {5,S} {6,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}
ERROR:root:Clearing Regularization Dimensions and Reattempting
Any help here is appreciated, thanks!
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Research direction
Start with scripts/BM tree fitting notebook.ipynb and reproduce the behavior using the training reactions from commit a78eea07fafeaf06d6558474e0a15a6ca74cf6e0. Inspect the repeated C2H5/C2H6/C2H4 errors and the regularization reset message; done means determining why fitting does not terminate and documenting or implementing a reliable resolution.
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Assessment
- Tech stack
- jupyter-notebook, python
- Domain
- data, machine-learning
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100