@julianpollmann.bsky.social
bike maniac & research software engineer at HSD, @zdd-hsd.bsky.social
Mostly #NLP, #AI, #SoftwareEngineering
Mostly #NLP, #AI, #SoftwareEngineering
Reposted
4/4
We also highlight options for count fingerprints, such as log-counts and IDF weighted counts. The latter can be used to adjust the bit importance to a dataset of your choice.
An example use-case are chemical space visualizations.
Preprint: www.biorxiv.org/content/10.1...
We also highlight options for count fingerprints, such as log-counts and IDF weighted counts. The latter can be used to adjust the bit importance to a dataset of your choice.
An example use-case are chemical space visualizations.
Preprint: www.biorxiv.org/content/10.1...
June 23, 2025 at 9:22 AM
4/4
We also highlight options for count fingerprints, such as log-counts and IDF weighted counts. The latter can be used to adjust the bit importance to a dataset of your choice.
An example use-case are chemical space visualizations.
Preprint: www.biorxiv.org/content/10.1...
We also highlight options for count fingerprints, such as log-counts and IDF weighted counts. The latter can be used to adjust the bit importance to a dataset of your choice.
An example use-case are chemical space visualizations.
Preprint: www.biorxiv.org/content/10.1...
Reposted
3/4
A huge issue is bit collisions.
Fingerprints with a high bit occupation (RDKit, MAP4) often lead to (1) arbitrary misinterpretations, (2) shifts to high Tanimoto scores, (3) very different handling of small and large molecules.
--> Consider using sparse fingerprints!
--> Morgan >> MAP4 / RDKit
A huge issue is bit collisions.
Fingerprints with a high bit occupation (RDKit, MAP4) often lead to (1) arbitrary misinterpretations, (2) shifts to high Tanimoto scores, (3) very different handling of small and large molecules.
--> Consider using sparse fingerprints!
--> Morgan >> MAP4 / RDKit
June 23, 2025 at 9:22 AM
3/4
A huge issue is bit collisions.
Fingerprints with a high bit occupation (RDKit, MAP4) often lead to (1) arbitrary misinterpretations, (2) shifts to high Tanimoto scores, (3) very different handling of small and large molecules.
--> Consider using sparse fingerprints!
--> Morgan >> MAP4 / RDKit
A huge issue is bit collisions.
Fingerprints with a high bit occupation (RDKit, MAP4) often lead to (1) arbitrary misinterpretations, (2) shifts to high Tanimoto scores, (3) very different handling of small and large molecules.
--> Consider using sparse fingerprints!
--> Morgan >> MAP4 / RDKit
Reposted
2/4
We focused on weaknesses of the fingerprints.
Many show frequent duplicates, so same fingerprint for different compounds. Most problematic: this can include *very* different compounds ending up with identical fingerprints.
- MAP4 >> Morgan-type >> daylight
- count >> binary
#cheminformatics
We focused on weaknesses of the fingerprints.
Many show frequent duplicates, so same fingerprint for different compounds. Most problematic: this can include *very* different compounds ending up with identical fingerprints.
- MAP4 >> Morgan-type >> daylight
- count >> binary
#cheminformatics
June 23, 2025 at 9:22 AM
2/4
We focused on weaknesses of the fingerprints.
Many show frequent duplicates, so same fingerprint for different compounds. Most problematic: this can include *very* different compounds ending up with identical fingerprints.
- MAP4 >> Morgan-type >> daylight
- count >> binary
#cheminformatics
We focused on weaknesses of the fingerprints.
Many show frequent duplicates, so same fingerprint for different compounds. Most problematic: this can include *very* different compounds ending up with identical fingerprints.
- MAP4 >> Morgan-type >> daylight
- count >> binary
#cheminformatics
Motivational quotes like "If you can dream it, you can do it." will help to relax in such environment.
June 13, 2025 at 11:48 AM
Motivational quotes like "If you can dream it, you can do it." will help to relax in such environment.
Einige Hochschulen ziehen bereits Einstellungsstopps für Professor:innen und Mitarbeiter:innen in Betracht und haben die Zahl der Hilfskräfte reduziert. #IchBinHanna #BildungKostet 2/2
April 9, 2025 at 1:10 PM
Einige Hochschulen ziehen bereits Einstellungsstopps für Professor:innen und Mitarbeiter:innen in Betracht und haben die Zahl der Hilfskräfte reduziert. #IchBinHanna #BildungKostet 2/2
Herzlichen Glückwunsch zum Spatenstich für das neue Gebäude! Es bleibt zu hoffen, dass die von Ina Brandes geplanten Kürzungen der Grundfinanzierung der Hochschulen in Höhe von 255Mio EUR in #NRW nicht zu einem Mangel an Wissenschaftler:innen führen. #IchBinHanna #BildungKostet 1/2
April 9, 2025 at 1:09 PM
Herzlichen Glückwunsch zum Spatenstich für das neue Gebäude! Es bleibt zu hoffen, dass die von Ina Brandes geplanten Kürzungen der Grundfinanzierung der Hochschulen in Höhe von 255Mio EUR in #NRW nicht zu einem Mangel an Wissenschaftler:innen führen. #IchBinHanna #BildungKostet 1/2
Reposted
Die amerikanische Forschung ist auch für Deutschland wichtig. Das ist ja kein Wettbewerb, den wir gewinnen wollen. Wenn es anderen schlechter geht, wirkt sich das auch auf uns und unseren gesellschaftlichen Fortschritt aus.
March 24, 2025 at 1:10 PM
Die amerikanische Forschung ist auch für Deutschland wichtig. Das ist ja kein Wettbewerb, den wir gewinnen wollen. Wenn es anderen schlechter geht, wirkt sich das auch auf uns und unseren gesellschaftlichen Fortschritt aus.