Rugwed Lokhande
@lokhanderugwed.bsky.social
PhD candidate in computational chemistry at university of Florida. @groupquintana.bsky.social
Quantum chemistry | Strong correlation | Perturbation theory
Quantum chemistry | Strong correlation | Perturbation theory
Reposted by Rugwed Lokhande
About activity cliffs, sampling, similarity, and ML training:
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...
Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions
The presence of Activity Cliffs (ACs) has been known to represent a challenge for QSAR modeling. With its high data dependency, Machine Learning QSAR models will be directly influenced by the activit...
onlinelibrary.wiley.com
November 19, 2024 at 2:18 PM
About activity cliffs, sampling, similarity, and ML training:
onlinelibrary.wiley.com/doi/10.1002/...
onlinelibrary.wiley.com/doi/10.1002/...