CValse

Pinned Repositories

ChiENN
Language:Python00
Global-ViSNet
Global ViSNet for OGB-LSC on PCQM4Mv2 track
Language:Python00
MARCEL
[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
Language:Jupyter Notebook0 0 00
molfeat
molfeat - the hub for all your molecular featurizers
Language:Python00
molnet
Language:Python00
NVIDIA-PCQM4Mv2
Code of the NVIDIA winning solution to the 2nd OGB-LSC at the NeurIPS 2022 challenge with dataset PCQM4Mv2
Language:Jupyter Notebook0 0 00
ogb-gps-
The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured data
Language:Jupyter Notebook00
Transformer-M
One Transformer Can Understand Both 2D & 3D Molecular Data
Language:Python00
ViSNet
Geometric deep learning framework for molecular modeling and molecular dynamics simulation
00
bofire
Experimental design and (multi-objective) bayesian optimization.
Language:Jupyter Notebook160 5 10520

CValse's Repositories

CValse/ChiENN
Language:Python00
CValse/Global-ViSNet
Global ViSNet for OGB-LSC on PCQM4Mv2 track
Language:Python00
CValse/MARCEL
[ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
Language:Jupyter Notebook0 0 00
CValse/molfeat
molfeat - the hub for all your molecular featurizers
Language:Python00
CValse/molnet
Language:Python00
CValse/NVIDIA-PCQM4Mv2
Code of the NVIDIA winning solution to the 2nd OGB-LSC at the NeurIPS 2022 challenge with dataset PCQM4Mv2
Language:Jupyter Notebook0 0 00
CValse/ogb-gps-
The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured data
Language:Jupyter Notebook00
CValse/Transformer-M
One Transformer Can Understand Both 2D & 3D Molecular Data
Language:Python00
CValse/ViSNet
Geometric deep learning framework for molecular modeling and molecular dynamics simulation
00