BitBIRCH-Lean: chemical space in the palm of your workstation https://www.biorxiv.org/content/10.1101/2025.10.22.684015v1
October 23, 2025 at 4:47 PM
BitBIRCH-Lean: chemical space in the palm of your workstation https://www.biorxiv.org/content/10.1101/2025.10.22.684015v1
BitBIRCH-Lean: chemical space in the palm of your workstation https://www.biorxiv.org/content/10.1101/2025.10.22.684015v1
October 23, 2025 at 4:47 PM
BitBIRCH-Lean: chemical space in the palm of your workstation https://www.biorxiv.org/content/10.1101/2025.10.22.684015v1
Time and memory benchmark of BitBIRCH vs clustering in nvMolKit
Code: github.com/mqcomplab/bb...
Code: github.com/mqcomplab/bb...
September 25, 2025 at 11:44 PM
Time and memory benchmark of BitBIRCH vs clustering in nvMolKit
Code: github.com/mqcomplab/bb...
Code: github.com/mqcomplab/bb...
Efficiently finding activity cliffs [new]
Identifies activity cliffs in vast compound libraries or avoids them to find smooth SAR using BitBIRCH clustering.
Identifies activity cliffs in vast compound libraries or avoids them to find smooth SAR using BitBIRCH clustering.
September 20, 2025 at 3:57 PM
Efficiently finding activity cliffs [new]
Identifies activity cliffs in vast compound libraries or avoids them to find smooth SAR using BitBIRCH clustering.
Identifies activity cliffs in vast compound libraries or avoids them to find smooth SAR using BitBIRCH clustering.
Thanks! Erik was working on some of the coolest applications of BitBIRCH. This new implementation is way more efficient than the previous one, so hopefully it'll be helpful.
September 17, 2025 at 3:12 AM
Thanks! Erik was working on some of the coolest applications of BitBIRCH. This new implementation is way more efficient than the previous one, so hopefully it'll be helpful.
Clustering tool BitBirch updated macinchem.org/2025/04/10/b... #cheminformatics
BitBirch update – Macs in Chemistry
macinchem.org
April 10, 2025 at 7:48 PM
Clustering tool BitBirch updated macinchem.org/2025/04/10/b... #cheminformatics
You cannot walk into Mordor with #BitBIRCH, but you can cluster billions of molecules: github.com/mqcomplab/bi...
April 8, 2025 at 12:50 PM
You cannot walk into Mordor with #BitBIRCH, but you can cluster billions of molecules: github.com/mqcomplab/bi...
#BitBIRCH just got better! Thanks to Kenneth López-Pérez, Kate Huddleston, and Vic Jung for the stellar effort!
If you want to know more about it, drop by Hall B-1, Room 4, this Tuesday, 3/25 #ACSSpring2025
Preprint: lnkd.in/dTymmFi7
Code: lnkd.in/ewA4d-jb
If you want to know more about it, drop by Hall B-1, Room 4, this Tuesday, 3/25 #ACSSpring2025
Preprint: lnkd.in/dTymmFi7
Code: lnkd.in/ewA4d-jb
March 25, 2025 at 3:07 PM
#BitBIRCH just got better! Thanks to Kenneth López-Pérez, Kate Huddleston, and Vic Jung for the stellar effort!
If you want to know more about it, drop by Hall B-1, Room 4, this Tuesday, 3/25 #ACSSpring2025
Preprint: lnkd.in/dTymmFi7
Code: lnkd.in/ewA4d-jb
If you want to know more about it, drop by Hall B-1, Room 4, this Tuesday, 3/25 #ACSSpring2025
Preprint: lnkd.in/dTymmFi7
Code: lnkd.in/ewA4d-jb
BitBIRCH Clustering Refinement Strategies https://www.biorxiv.org/content/10.1101/2025.03.20.644337v1
March 25, 2025 at 1:46 AM
BitBIRCH Clustering Refinement Strategies https://www.biorxiv.org/content/10.1101/2025.03.20.644337v1
BitBIRCH Clustering Refinement Strategies https://www.biorxiv.org/content/10.1101/2025.03.20.644337v1
March 25, 2025 at 1:46 AM
BitBIRCH Clustering Refinement Strategies https://www.biorxiv.org/content/10.1101/2025.03.20.644337v1
A summary of our group's presence at #ACSSpring25:
Sunday, 10:15, @lexinc.bsky.social will talk about #MDANCE (Room 29A)
Tuesday, 11:30, come for the latest in #BitBIRCH (Hall B-1, Room 4)
Tuesday, 2:00, we'll talk about our work on charge transfer (Hall F, Room 2)
Sunday, 10:15, @lexinc.bsky.social will talk about #MDANCE (Room 29A)
Tuesday, 11:30, come for the latest in #BitBIRCH (Hall B-1, Room 4)
Tuesday, 2:00, we'll talk about our work on charge transfer (Hall F, Room 2)
March 21, 2025 at 4:10 PM
A summary of our group's presence at #ACSSpring25:
Sunday, 10:15, @lexinc.bsky.social will talk about #MDANCE (Room 29A)
Tuesday, 11:30, come for the latest in #BitBIRCH (Hall B-1, Room 4)
Tuesday, 2:00, we'll talk about our work on charge transfer (Hall F, Room 2)
Sunday, 10:15, @lexinc.bsky.social will talk about #MDANCE (Room 29A)
Tuesday, 11:30, come for the latest in #BitBIRCH (Hall B-1, Room 4)
Tuesday, 2:00, we'll talk about our work on charge transfer (Hall F, Room 2)
Today's featured article introduces BitBIRCH by López Pérez, Jung, Miranda-Quintana et al. BitBIRCH uses a tree structure similar to the BIRCH algorithm to provide molecular library clustering in O(N) time. Read the #openaccess article here: doi.org/10.1039/D5DD...
March 19, 2025 at 9:47 AM
Today's featured article introduces BitBIRCH by López Pérez, Jung, Miranda-Quintana et al. BitBIRCH uses a tree structure similar to the BIRCH algorithm to provide molecular library clustering in O(N) time. Read the #openaccess article here: doi.org/10.1039/D5DD...
Starting a long West Coast trip at @ucirvine.bsky.social, then I'll be at @ucsandiego.bsky.social since 3/19, then staying in town for #ACSSpring25. Reach out if you want to talk about the latest on #BitBIRCH (lnkd.in/eDMGCjCB), #iSIM (lnkd.in/e3rDbQdC) and #MDANCE (lnkd.in/eWHcFpJZ).
LinkedIn
This link will take you to a page that’s not on LinkedIn
lnkd.in
March 17, 2025 at 4:02 PM
Starting a long West Coast trip at @ucirvine.bsky.social, then I'll be at @ucsandiego.bsky.social since 3/19, then staying in town for #ACSSpring25. Reach out if you want to talk about the latest on #BitBIRCH (lnkd.in/eDMGCjCB), #iSIM (lnkd.in/e3rDbQdC) and #MDANCE (lnkd.in/eWHcFpJZ).
Thanks to Kate Huddleston and Kenneth López-Pérez, now you can also use BitBIRCH (www.biorxiv.org/content/10.1...) with other similarity indices, like Sokal-Michener and Russel-Rao. Check their latest implementation: github.com/mqcomplab/bi...
#clustering #drugdesign
#clustering #drugdesign
Efficient clustering of large molecular libraries
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...
www.biorxiv.org
February 3, 2025 at 7:58 PM
Thanks to Kate Huddleston and Kenneth López-Pérez, now you can also use BitBIRCH (www.biorxiv.org/content/10.1...) with other similarity indices, like Sokal-Michener and Russel-Rao. Check their latest implementation: github.com/mqcomplab/bi...
#clustering #drugdesign
#clustering #drugdesign
Following on the steps of @wpwalters.bsky.social, Kate Huddleston added a BitBIRCH (www.biorxiv.org/content/10.1...) analysis to the data splitting notebook (github.com/mqcomplab/bi...)
Efficient clustering of large molecular libraries
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...
www.biorxiv.org
November 22, 2024 at 6:30 PM
Following on the steps of @wpwalters.bsky.social, Kate Huddleston added a BitBIRCH (www.biorxiv.org/content/10.1...) analysis to the data splitting notebook (github.com/mqcomplab/bi...)