issues
search
pluskal-lab
/
MassSpecGym
MassSpecGym: A benchmark for the discovery and identification of molecules
MIT License
9
stars
3
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Fix matchms_kwargs for SpecTokenizer
#39
anton-bushuiev
closed
2 weeks ago
0
Train on MIST CANOPUS, split performance by metadata
#38
anton-bushuiev
closed
3 weeks ago
0
Enhance baselines
#37
anton-bushuiev
closed
3 weeks ago
0
Enhance evaluation
#36
anton-bushuiev
closed
3 weeks ago
0
Minor improvements
#35
anton-bushuiev
closed
4 weeks ago
0
Add README demo, make tests pass, add minor improvements
#34
anton-bushuiev
closed
2 months ago
0
Minor improvements and refactoring
#33
anton-bushuiev
closed
2 months ago
0
Visualize examples from the dataset
#32
anton-bushuiev
closed
2 months ago
0
Random denovo generator with stats
#31
SamusRam
closed
3 months ago
0
Test MIST
#30
anton-bushuiev
closed
3 months ago
0
Implement FromDictRetrieval baseline
#29
anton-bushuiev
closed
3 months ago
0
small changes for MCES
#28
f-kretschmer
closed
2 months ago
2
Random denovo generator upgrade
#27
SamusRam
closed
3 months ago
0
Add random retrieval baseline to demo notebook
#26
anton-bushuiev
closed
3 months ago
0
Improve evaluation
#25
anton-bushuiev
closed
3 months ago
0
Fix testing for de novo, add loss only validation
#24
anton-bushuiev
closed
3 months ago
0
Add leakage analysis
#23
anton-bushuiev
closed
3 months ago
0
Multi-GPU training for the de novo task
#22
anton-bushuiev
closed
3 months ago
0
Minor SmilesTransformer fixes and improvements
#21
anton-bushuiev
closed
3 months ago
0
Finalise multi-GPU retrieval training
#20
anton-bushuiev
closed
3 months ago
0
Improve training submission scripts
#19
anton-bushuiev
closed
3 months ago
0
Random denovo generator
#18
SamusRam
closed
3 months ago
0
Retrieval training scripts, update candidates
#17
anton-bushuiev
closed
3 months ago
0
Extend de novo evaluation to Nones instead of molecules
#16
anton-bushuiev
closed
3 months ago
0
FingerprintFFN retrieval baseline
#15
anton-bushuiev
closed
3 months ago
0
Use self.hparams for hyperparameters
#14
adamoyoung
closed
3 weeks ago
5
Analyze retrieval candidates
#13
anton-bushuiev
closed
3 months ago
0
Misc
#12
anton-bushuiev
closed
3 months ago
0
Generate retrieval candidates
#11
anton-bushuiev
closed
3 months ago
0
Added load data from repository notebook
#10
niekdejonge
closed
3 months ago
0
Misc
#9
anton-bushuiev
closed
3 months ago
0
Implement prototype for the de novo task
#8
anton-bushuiev
closed
3 months ago
0
No renormalization after removing peaks
#7
adamoyoung
closed
3 months ago
1
Create basic_ci.yml
#6
florian-huber
closed
3 months ago
1
Add CI pipeline
#5
florian-huber
closed
3 months ago
0
Implement prototype for the de novo generation task, improve retrieval
#4
anton-bushuiev
closed
3 months ago
0
Implement batch-end-based evaluation for the retrieval task
#3
anton-bushuiev
closed
3 months ago
0
Implement `RetrievalDataset`
#2
anton-bushuiev
closed
3 months ago
0
Implement a simple LightningModule for the retrieval task
#1
anton-bushuiev
closed
3 months ago
0