This link will take you to a page that’s not on LinkedIn

YouTube video by Samuel Kim Music

We present mdBIRCH, an online clustering method that adapts the BIRCH CF-tree to molecular dynamics (MD) data by using a merge test calibrated directly to RMSD. Each arriving frame is routed to the ne...

This link will take you to a page that’s not on LinkedIn

The concept of chemical space is critical in cheminformatics, medicinal chemistry, and machine learning applications. Despite this, the high dimensionality of molecular representations greatly complic...

Contribute to mqcomplab/BitBIRCH_AC development by creating an account on GitHub.

Contribute to mqcomplab/bblean development by creating an account on GitHub.

It is well-known that the number of compounds (both synthesized and theoretical ones) is rapidly increasing. Hence, it would be obvious to affirm that the chemical space is expanding. However, is the ...

This link will take you to a page that’s not on LinkedIn

This link will take you to a page that’s not on LinkedIn

The widespread use of Machine Learning (ML) techniques in chemical applications has come with the pressing need to analyze extremely large molecular libraries. In particular, clustering remains one of...

Unsupervised learning techniques play a pivotal role in unraveling protein folding landscapes, constructing Markov State Models, expediting replica exchange simulations, and discerning drug binding pa...

No. However, here we show how to generate a metric consistent with the Tanimoto similarity. We also explore new properties of this index, and how it relates to other popular alternatives. ### Competi...

The widespread use of Machine Learning (ML) techniques in chemical applications has come with the pressing need to analyze extremely large molecular libraries. In particular, clustering remains one of...