lucpaoli SAFT_ML issues

lucpaoli / SAFT_ML

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Core scaling test at different batch sizes

#21 lucpaoli opened 10 months ago
1
Streamline running models

#20 lucpaoli opened 10 months ago
0
How should we penalize predictions below the critical point? (Noting critical point solver not differentiable)

#19 lucpaoli closed 10 months ago
2
Make association term differentiable (high importance)

#18 lucpaoli opened 10 months ago
3
Train on density data (high importance)

#17 lucpaoli closed 10 months ago
1
Create script to do hyperparameter sweep by submitting jobs with different hyperparams & evaluating loss

#16 lucpaoli opened 10 months ago
1
Create a notebook to load in a flux model and plot saturation envelopes using it

#15 lucpaoli closed 10 months ago
2
Weight training by AAD and number of datapoints (Esper et al.)

#14 MichaelGadaloff opened 10 months ago
0
Investigate parameters predicting by ETH-Z "Language of Molecules" paper

#13 lucpaoli closed 10 months ago
2
Set up training on saturation pressure. If training slow (because of differentiating through saturation pressure solver), can use implicit function theorem. See packages in description

#12 lucpaoli closed 10 months ago
3
Generate large dataset of molecules

#11 lucpaoli closed 10 months ago
7
Trial training first on predicting nominal parameters, transfer learning to fine-tune on real data

#10 lucpaoli closed 10 months ago
3
Investigate errors during training

#9 lucpaoli opened 11 months ago
2
Experiment with balancing multiple features when training, e.g. training on heat capacity & pressure data. See https://doi.org/10.1063/5.0146634

#8 lucpaoli opened 11 months ago
3
multi-threaded training

#7 lucpaoli closed 10 months ago
3
Test random forest regression, likely using: DecisionTree.jl

#6 lucpaoli opened 11 months ago
2
Add temperature dependence to neural network, incorporating Gibbs-Duhem into the loss

#5 lucpaoli opened 11 months ago
3
Check + write up importance of ideal models in GERG vs SAFT equations of state

#4 lucpaoli opened 11 months ago
0
Check validity of GERG data ranges

#3 lucpaoli closed 10 months ago
3
Remove metastable region from data

#2 lucpaoli closed 11 months ago
1
Implement graph neural nets, likely using: https://github.com/FluxML/GeometricFlux.jl

#1 lucpaoli opened 11 months ago
3