wip: update reqs

requirements.txt

@@ -1,19 +1,11 @@
-torch>=1.0,<=1.12.1
-torch-sparse<=0.6.15
-torch-geometric<=2.0.4
-torch-cluster<=1.6.0
+--extra-index-url https://download.pytorch.org/whl
+torch==1.12.1
+torchvision==0.13.1 
+torchaudio==0.12.1
+torch-scatter -f https://data.pyg.org/whl/torch-1.12.0+cpu.html
 gt4sd>=1.0.0
 gradio>=3.9
 markdown-it-py>=2.1.0
 mols2grid>=0.2.0
 pandas>=1.0.0
-guacamol_baselines @ git+https://github.com/GT4SD/[email protected]
-moses @ git+https://github.com/GT4SD/[email protected]
-paccmann_chemistry @ git+https://github.com/PaccMann/[email protected]
-paccmann_generator @ git+https://github.com/PaccMann/[email protected]
-paccmann_gp @ git+https://github.com/PaccMann/[email protected]
-paccmann_omics @ git+https://github.com/PaccMann/[email protected]
-paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2
-pytoda @ git+https://github.com/PaccMann/[email protected]
-reinvent_models @ git+https://github.com/GT4SD/[email protected]
 terminator @ git+https://github.com/IBM/regression-transformer@gt4sd