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ATOMScience-org
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AMPL
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
MIT License
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Changes to control model sparsity and MTSS improvements
#331
mcloughlin2
opened
4 months ago
1
Check for ECFP collisions
#330
stewarthe6
closed
2 months ago
3
removed debug from test
#329
mauvais2
closed
4 months ago
0
fixed tutorial nb links
#328
mauvais2
closed
4 months ago
0
1.6.1
#327
mauvais2
closed
4 months ago
0
1.6.1
#326
mauvais2
closed
4 months ago
0
Tutorials rst
#325
mauvais2
closed
4 months ago
0
Tutorial7 akp 161
#324
paulsonak
closed
4 months ago
0
incorporated changes from confluence
#323
rwilfong
closed
4 months ago
0
Tutorial7 akp
#322
paulsonak
closed
4 months ago
3
Tutorials rst
#321
mauvais2
closed
4 months ago
0
1.6.1 prep1
#320
mauvais2
closed
4 months ago
0
incorporated changes from confluence
#319
rwilfong
closed
4 months ago
1
xgboost and RF models should support class balancing weights in loss function
#318
mcloughlin2
opened
4 months ago
1
Tutorials rst Docker install
#317
mauvais2
closed
4 months ago
0
Tutorials rst
#316
mauvais2
closed
5 months ago
0
Support early stopping in xgboost models
#315
mcloughlin2
opened
5 months ago
0
Hyperopt search should allow optimizing on any metric, not just r2_score or roc_auc
#314
mcloughlin2
opened
5 months ago
0
fix make_weights to correctly change strings to nans while keeping cl…
#313
paulsonak
closed
5 months ago
1
build a docker using py38
#312
mauvais2
closed
5 months ago
0
ECFP4 fingerprints fail to distinguish some very different molecules
#311
mcloughlin2
opened
5 months ago
1
Mixed use of Morgan and ECFP fingerprints
#310
paulsonak
closed
5 months ago
3
updated file path
#309
rwilfong
closed
5 months ago
0
Update tutorials nb
#308
mauvais2
closed
5 months ago
0
Put Estimate Runtime for Each Tutorial
#307
mauvais2
closed
5 months ago
1
Hs/docker
#306
Kartstig
closed
5 months ago
1
Provide Links to Keywords in AMPL Tutorials
#305
mauvais2
opened
5 months ago
0
Update tutorial6
#304
stewarthe6
closed
5 months ago
0
tutorials -> archive/tutorials2021, tutorials2023 -> tutorials
#303
mauvais2
closed
5 months ago
0
Changes to the text of the notebook
#302
stewarthe6
closed
5 months ago
0
Load pre-calculated features with embedded models
#301
stewarthe6
closed
4 months ago
0
Tutorials rst
#300
mauvais2
closed
5 months ago
0
updated tutorials and model files
#299
rwilfong
closed
5 months ago
1
1.6.1 jax
#298
mauvais2
closed
5 months ago
0
Updated Tutorials 3, 4, 5
#297
rwilfong
closed
5 months ago
0
Added a flag to use previously calculated features to compute embeddings
#296
stewarthe6
closed
5 months ago
1
Project Setup Improvements
#295
Kartstig
closed
5 months ago
1
Plotting changes to use CVD-friendly colors and correct split subset distances
#294
mcloughlin2
closed
6 months ago
0
Minor edits to Tutorial 1.
#293
stewarthe6
closed
6 months ago
1
Akp moe
#292
paulsonak
closed
6 months ago
0
MOE svl scripts
#291
stewarthe6
opened
6 months ago
0
Tutorials rst
#290
mauvais2
closed
6 months ago
0
Docker tutorial update
#289
mauvais2
closed
6 months ago
0
updated cuda install comments
#288
mauvais2
closed
6 months ago
0
Update tutorial 7 and related code
#287
paulsonak
closed
6 months ago
2
Update tutorial 6
#286
stewarthe6
closed
7 months ago
0
Updated Perf plots akp
#285
paulsonak
closed
7 months ago
1
Weight transform akp
#284
paulsonak
closed
7 months ago
0
plot_pred_vs_actual doesn't handle missing values correctly
#283
mcloughlin2
closed
6 months ago
0
Update xgb test for torch 22
#282
mauvais2
closed
7 months ago
0
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