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Mixture splits - #133

Merged

awadell1 merged 162 commits into

Oct 21, 2025

Commits on Jul 13, 2025

refactor: ComponentDataModule
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refactor: ExcessPhysicsModel
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fix: gradient bug in LagrangePolynomial for on-node points
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857c7fe

Commits on Jul 14, 2025

refactor: config model with config class
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751f97d

Commits on Jul 15, 2025

Add temperature dependence and progressive thawing
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Add more plots for mixtures
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Commits on Jul 16, 2025

Add mixture dataset splits
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Add encoding linear layer and always tokenize during collate
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add flag to merge validation and test splits
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Commits on Jul 17, 2025

fix: simplify mixture dataset
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Expand test set for mixtures dataset
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279e2a6

Commits on Jul 18, 2025

Add mixture splits and prep for scale up
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6c4b2ad

Commits on Jul 19, 2025

corrections for running on delta
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fix: concat interaction
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Add support for concat temp dependence
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Commits on Jul 20, 2025

tweak: add relative excess flag
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fix: cast target to dtype during setup
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feat: patch config support for excess density model
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83301e1

Commits on Jul 21, 2025

linear model for arch selection
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b7fbcf4

Commits on Jul 22, 2025

Add functional groups tagging
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add function for computing sparsity-correcting weights
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Mixture prediction gradients dT and dx
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fix: variance calculation
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fix: typo in test
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965313e

Commits on Jul 23, 2025

fix: ensure Lagrange gradients are defined everywhere
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8112c56
Gradient calcs and tweaks for mixture analysis
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fix typo
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b8acd12
feat: add sparsity weighted loss and locally-linear temp dependence
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Excess skewness figure
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a7107a8
fix: call Mixtures.evaluate_mixtures
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acc392c
fix: collate mixtures properly
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d3c297a

Commits on Jul 24, 2025

refactor: move collate_target to data_modules.utils
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ee8a71f
feat: dataloader for binary csv mixtures
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3c2052a
fix: Correct scale for MIST style
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3be4621
Add Excess Skew figure
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feat: SOAP figures
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better plot formatting
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4c1ae85
add skew.jl
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a673142
Add support code for running plot_excess_skewness
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1b0ee7d
feat: experimental data plot
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393dd8b
merge orginig
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43016e4
fix: conductivity plot color bar
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0141ed9

Commits on Jul 25, 2025

Load data directly from data directory
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eeb01a9
add sci notation tickformat
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horizontal figure
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formatting and misc
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4401588
update figure
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7069887

Commits on Jul 26, 2025

more formatting
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4b7ee49
split panel code
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df7aafd

Commits on Jul 27, 2025

Commits on Jul 28, 2025

Update mixture dataset panel
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345a854

Commits on Jul 29, 2025

upper triangular datasets and remove enthalpy
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7e919b9
add enthalpy figure, change skew and dataset formatting
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2ef137d

Commits on Jul 30, 2025

Small tweaks to coverage sparsity
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e9a269a
add salt and water to functional groups
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d5a6c77
remove unused gradient figure
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077dce8

Commits on Jul 31, 2025

Commits on Aug 1, 2025

Commits on Aug 2, 2025

mixture panel in paper draft 08/02
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360583b

Commits on Aug 3, 2025

revert loading pooling layer and remove composition as design variable
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9193ba5

Commits on Aug 19, 2025

batch processing for bayesian optimizer
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d8c53c5
precompute inventory
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f4a8b0f

Commits on Oct 1, 2025

correct task head name
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a0723d0

Commits on Oct 2, 2025

feat: return intermidiate params
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12922cd
add command for exporting mixture models
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47aa991
export for mixture models
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8a1d0f8
fix: mixture export
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3c412f7

Commits on Oct 3, 2025

Add script for ingesting sterochemistry dataset

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7f41411
feat: support processing *.tar.gz files directly

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bbda2c3
feat: add process_clc_db

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886e141
Initial sae code

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470a801
add nvtx

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4954665
perf: add multi-processing to HiddenStateDataModule

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dce27ec
wip: start enumerating possible features

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0878687
Element and Regex features are working

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5d1add4
first pass at using SMARTS to featurize

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15a54a2
wip: more sae pipeline

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599fafe
wip: rework sae to inject coders into the model

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c950191
add more sae types

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131d315
first pass at linear probe

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5935b39
initial run over linear probes

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8046e1d
add analysis code for linear probes

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d8a655e
add layerwise similarity and submission script

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a0975df
add linear probe submission and analysis scripts

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f41d413
wip: exploring design rules with MIST

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ecaa29e
rework: refactor design rule plots

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3284d97
refactor: Move MistStyle into a proper package

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7fab304

Commits on Oct 4, 2025

feat: better plots for design trends

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4106659
add sat/unsat fats figure

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3c3bf6f
rm unused code

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bcc4930
tweak plots

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5d6ff25
update plots per victor's comments

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c91bb04
feat: construct dataset for lipinski linear probes

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b88f3da
update linear probe sweep

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cba9b6f
add BoxPlot config to style

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ba102a2
don't track jld2 files

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b95fab0
update lipinski plots

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ebfe709
update probe plots

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1d6467a
add pandas and numpy to deps

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7bed0f5
fix formatting

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0ea2eae
fix spelling

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06b8ef2
Update READMEs and probe plots

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635657b
Don't add SAE to model __init__.py

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b8a0dbc
rm unused code

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946427f
remove unused SAE codes

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b4ab118
Use latest smirk, update CI to reflect

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5196bba
test: skip mds tests if missing cuda

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4a3f863
fix mds test errors

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b9393ff
testing: cut back on molnet tests

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f6b98f5
tweak: normalize clc_db processing

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3323846
fix: progressive thawing works with configure model
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1e13a7f
feat: isotopes dataloader and config
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ef561e7
embedding coloured by decay type figure
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788a48a
feat update screening plots

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e412ffb
add verification plots

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c58351c
move mol_surprise into electrolyte_fm

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90586e9
Update figures for screening plots

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022c335
Update and expand screening plots

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05a1873
add updates to screening

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44523ed
Updated creativity figures

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6b07bd0
Add shebang to screening plots

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f4b5f55
fix pre-commit

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75122de
tweaks to screening figures

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bdbeba7
Linearly calibrate models

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c62a54c
fix pre-commit issues

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49c0968
correct task head name
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c638b12
feat: return intermidiate params
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1d24944
add command for exporting mixture models
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64b1fd3
export for mixture models
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aaa9115
fix: mixture export
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0c36550
rebase on mixture-splits are merge upstream
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868bdf9
fix: precommit and spliter target distribution test
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e35c563
fix test_ckpt: lightining 2.5.5 cli automatically links matching parameter names between datamodule and model
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b91e124
fix: merge conflict erased module level imports
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ded218d
fix: formatting
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c97b932
increase spit test tolerance and disable wandb in CI
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3e9e2fa
splitter test tolerance
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9842289

Commits on Oct 5, 2025

python call for inference of conductivity model
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de22433

Commits on Oct 6, 2025

Commits on Oct 9, 2025

increase dataset panel size
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da0e352

Commits on Oct 13, 2025

excess Ea plot
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c8fb927
soap similarity plot
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a535e8f

Commits on Oct 14, 2025

Commits on Oct 17, 2025

T0 vs MP plot and non-Arrhenius behaviour data plot
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lm fitting and plotting
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95cdaee
generalize test to variable molarity
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a2851cb

Commits on Oct 21, 2025

Merge pull request #134 from anoushka2000/more-ic
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5ec0266
Merge branch 'master' into mixture-splits
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954397a