School of Physical and Mathematical Sciences (SPMS)

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6,421 to 6,430 of 8,093 Results

Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design Apr 6, 2021 - Xia Kelin Xia, Kelin, 2021, "Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design", https://doi.org/10.21979/N9/16CFBW, DR-NTU (Data), V2 Artificial intelligence (AI) based drug design has demonstrated great potential to fundamentally change the pharmaceutical industries. Currently, a key issue in AI-based drug design is efficient transferable molecular descriptors or fingerprints. Here, we present hypergraph-based...
Hypergraph-based-Persistent-Cohomology-master.zip Apr 6, 2021 - Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design ZIP Archive - 185.3 MB - MD5: 38015fd58aee816e3cc070e48f1fe80d
Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Apr 2, 2021 - Xia Kelin Xia, Kelin, 2021, "Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction", https://doi.org/10.21979/N9/JHXLSG, DR-NTU (Data), V1 Efficient molecular featurization is one of the major issues for machine learning models in drug design. Here, we propose a persistent Ricci curvature (PRC), in particular, Ollivier PRC (OPRC), for the molecular featurization and feature engineering, for the first time. The filtr...
build_lig_2007.py Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Python Source Code - 4.9 KB - MD5: a7fc5e0fe3e67110c6ca3b80a0a667b4
build_lig_2013.py Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Python Source Code - 5.0 KB - MD5: d29767025776d11799e1537143538959
build_lig_2016.py Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Python Source Code - 5.7 KB - MD5: 072bdd541bb2abe98dcd7aa52258cb51
_config.yml Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Unknown - 26 B - MD5: d178df8a46be3ea7f599296e24430ce0
conf.py Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Python Source Code - 3.1 KB - MD5: cb0fe95228315093cd0de73aa0b81189
environment.yml Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Unknown - 189 B - MD5: e1bcb9b0f844dad47866c931fecc3c95
example.py Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction Python Source Code - 2.9 KB - MD5: 4687780ba1bc4b981891e61fe9b40048

Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design

Apr 6, 2021 - Xia Kelin

Xia, Kelin, 2021, "Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design", https://doi.org/10.21979/N9/16CFBW, DR-NTU (Data), V2

Artificial intelligence (AI) based drug design has demonstrated great potential to fundamentally change the pharmaceutical industries. Currently, a key issue in AI-based drug design is efficient transferable molecular descriptors or fingerprints. Here, we present hypergraph-based...

Hypergraph-based-Persistent-Cohomology-master.zip

Apr 6, 2021 - Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design

ZIP Archive - 185.3 MB -

Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction

Apr 2, 2021 - Xia Kelin

Xia, Kelin, 2021, "Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction", https://doi.org/10.21979/N9/JHXLSG, DR-NTU (Data), V1

Efficient molecular featurization is one of the major issues for machine learning models in drug design. Here, we propose a persistent Ricci curvature (PRC), in particular, Ollivier PRC (OPRC), for the molecular featurization and feature engineering, for the first time. The filtr...

build_lig_2007.py

Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction

Python Source Code - 4.9 KB -

build_lig_2013.py

Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction

Python Source Code - 5.0 KB -

build_lig_2016.py

Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction

Python Source Code - 5.7 KB -

_config.yml

Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction

Unknown - 26 B -