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MolecularAI
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Chemformer
Apache License 2.0
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uspto_mixed dataset
#37
feiyang-cai
opened
1 week ago
0
Update README.md
#36
anniewesterlund
closed
3 weeks ago
0
Updates may 2024
#35
anniewesterlund
closed
3 months ago
0
Cannot import name 'DeepSpeedPlugin' from 'pytorch_lightning.plugins'
#34
nzsimonc
closed
2 months ago
2
Regression Task with Biological Activity Data Using Pretrained Chemformer
#33
wdon021
opened
5 months ago
2
Conda env dependencies not found
#32
t-neumann
closed
5 months ago
2
os.sched_getaffinity error
#31
Rojina99
closed
6 months ago
2
Issues finding the correct dataset
#30
princeklat03
closed
5 months ago
2
SMILE to memory tensor
#29
gambalab
closed
5 months ago
5
Issue replicating results
#28
braydenrudisill
closed
7 months ago
1
Inference errors with uploaded model checkpoints
#27
braydenrudisill
closed
5 months ago
1
Feature/chemformer 2.0
#26
anniewesterlund
closed
9 months ago
0
DeadLock with multiple gpus
#25
bbjy
opened
9 months ago
0
KeyError: 'LOCAL_RANK'
#24
shoang22
opened
11 months ago
0
Necessary GPUs for Molecular Property Prediction
#23
diegoff29
closed
9 months ago
2
models.py file is not in the repository?
#22
Ontos46
closed
1 year ago
1
How to do random generation and Interpolation?
#21
tinymd
closed
1 year ago
2
Using pretrained ChemFormer to get encoder and decoder outputs
#20
Vikramank
closed
9 months ago
3
Reproducing Claimed Results for Single-Step Retrosynthesis
#19
Arihanth007
closed
1 year ago
10
Question on sampling desirable molecules
#18
Doha7430
closed
1 year ago
3
Added `model.eval()` and `torch.no_grad()` to disable dropout/gradient calculation during inference
#17
salman-moh
closed
1 year ago
3
Small setup.py change
#16
vthost
closed
1 year ago
2
AqSolDB - dataset for solubility, ignored intentionally?
#15
salman-moh
closed
1 year ago
1
replaced `len(os.sched_getaffinity(0))` to `os.cpu_count()` works on Windows/OSX/Linux systems.
#14
salman-moh
closed
1 year ago
4
Molecule Property prediction task
#13
salman-moh
closed
9 months ago
23
Updated datamodules.py to work for any OS
#12
salman-moh
closed
1 year ago
1
Interpreting Chemformer Predictions
#11
salman-moh
closed
1 year ago
13
Trying out inference
#10
salman-moh
closed
1 year ago
5
Data preprocess
#9
FanmengWang
closed
9 months ago
4
Questions on smiles str canonicalization when inference
#8
puchapu
closed
2 years ago
1
Question on representation
#7
chao1224
closed
2 years ago
1
SMILES to vector?
#6
leoin841023
closed
1 year ago
3
install
#5
vthost
closed
2 years ago
1
published article
#4
abilsland
closed
2 years ago
2
Question USPTO50k
#3
vthost
closed
2 years ago
1
fix: install all modules
#2
wwydmanski
closed
1 year ago
0
fix: a typo
#1
wwydmanski
closed
2 years ago
0