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Ryan-Rhys
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FlowMO
Library for training Gaussian Processes on Molecules
MIT License
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I recommend counted atom pairs as a molecular encoder
#32
UnixJunkie
opened
9 months ago
0
Remove deprecated `AffineScalar` bijector
#31
thegodone
opened
2 years ago
4
Random Walk kernel
#30
JuliusSchwartz
opened
3 years ago
0
Support for random walk kernel
#29
JuliusSchwartz
opened
3 years ago
2
The appearance of full nan
#28
anny0316
opened
3 years ago
4
Torch
#27
leojklarner
closed
3 years ago
0
String kernels can exploit biases in SMILES string format, skewing performance metrics
#26
cyrusmaher
opened
3 years ago
4
Ryan/dev
#25
Ryan-Rhys
closed
4 years ago
0
Ryan/dev
#24
Ryan-Rhys
closed
4 years ago
0
Ryan/dev
#23
Ryan-Rhys
closed
4 years ago
0
added SSK
#22
henrymoss
closed
4 years ago
0
Collating more results.
#21
Ryan-Rhys
closed
4 years ago
0
Ryan/dev
#20
Ryan-Rhys
closed
4 years ago
0
Collating more results.
#19
Ryan-Rhys
closed
4 years ago
0
Collating more results.
#18
Ryan-Rhys
closed
4 years ago
0
Collating more results.
#17
Ryan-Rhys
closed
4 years ago
0
Collating more results.
#16
Ryan-Rhys
closed
4 years ago
0
Assorted Changes
#15
Ryan-Rhys
closed
4 years ago
0
Added code for Attentive Neural Process as well as cross-validation
#14
Ryan-Rhys
closed
4 years ago
0
Added switch to split photoswitch dataset in 80/20 ratio.
#13
Ryan-Rhys
closed
4 years ago
0
Included augmented test sets for Photoswitch E isomer task and FreeSolv.
#12
Ryan-Rhys
closed
4 years ago
0
Recreating Photoswitch train/test splits for augmentation.
#11
Ryan-Rhys
closed
4 years ago
0
Adding train set enumerated SMILES
#10
Ryan-Rhys
closed
4 years ago
0
Adding more enumerated SMILES datasets
#9
Ryan-Rhys
closed
4 years ago
0
Refactored data augmentation script to create enumerated datasets.
#8
Ryan-Rhys
closed
4 years ago
0
Augmented Datasets
#7
Ryan-Rhys
closed
4 years ago
0
Temporary hack to produce fixed train/test splits.
#6
Ryan-Rhys
closed
4 years ago
0
Added SMILES augmentation code from Lambard et al. 2020. Created doub…
#5
Ryan-Rhys
closed
4 years ago
0
Adding precomputed representations for the photoswitch dataset.
#4
Ryan-Rhys
closed
4 years ago
0
Fixed bug with train/validation/test splits in predict_with_tanimoto.…
#3
Ryan-Rhys
closed
4 years ago
0
Added dataset parsing code and adjusted prediction script to function…
#2
Ryan-Rhys
closed
4 years ago
0
Ryan/dev
#1
Ryan-Rhys
closed
4 years ago
0