Manas Mahale
@manasmahale.bsky.social
Cheminformatics | ML | manasmahale.in
Pinned
Manas Mahale
@manasmahale.bsky.social
· Nov 18
GitHub - Manas02/analogue-split: pip install analoguesplit
pip install analoguesplit. Contribute to Manas02/analogue-split development by creating an account on GitHub.
github.com
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
Reposted by Manas Mahale
Rafa has come out swinging this morning 😂
April 11, 2025 at 1:26 PM
Rafa has come out swinging this morning 😂
I made a Terminal based Anki clone (Spaced Repetition System TUI) for no reason !
github.com/Manas02/Tanki
github.com/Manas02/Tanki
GitHub - Manas02/Tanki: Terminal Based SRS
Terminal Based SRS. Contribute to Manas02/Tanki development by creating an account on GitHub.
github.com
March 2, 2025 at 2:50 PM
I made a Terminal based Anki clone (Spaced Repetition System TUI) for no reason !
github.com/Manas02/Tanki
github.com/Manas02/Tanki
Reposted by Manas Mahale
This is what happens when you let computer scientists design molecules 🤯 Oral presentation @neuripsconf.bsky.social #NeurIPS2024 #chemsky
December 14, 2024 at 2:32 AM
This is what happens when you let computer scientists design molecules 🤯 Oral presentation @neuripsconf.bsky.social #NeurIPS2024 #chemsky
Reposted by Manas Mahale
I am speaking at CPHI Middle East in Riyadh this week, on
"Artificial Intelligence Across Modalities - Small Molecules, Antibodies/Proteins, and Cell and Gene Therapy"
Please don't hesitate to get in touch if you are interested in AI & drug discovery! Cheers, Andreas
www.cphi.com/middle-east/...
"Artificial Intelligence Across Modalities - Small Molecules, Antibodies/Proteins, and Cell and Gene Therapy"
Please don't hesitate to get in touch if you are interested in AI & drug discovery! Cheers, Andreas
www.cphi.com/middle-east/...
CPHI Middle East 2024 | Region's largest pharma exhibition
Connect with 400+ pharma companies and 150+ global experts at the largest pharma conference in the region. Explore the latest innovations in API, drug manufacturing, and more in Riyadh, Saudi Arabia.
www.cphi.com
December 9, 2024 at 3:34 PM
I am speaking at CPHI Middle East in Riyadh this week, on
"Artificial Intelligence Across Modalities - Small Molecules, Antibodies/Proteins, and Cell and Gene Therapy"
Please don't hesitate to get in touch if you are interested in AI & drug discovery! Cheers, Andreas
www.cphi.com/middle-east/...
"Artificial Intelligence Across Modalities - Small Molecules, Antibodies/Proteins, and Cell and Gene Therapy"
Please don't hesitate to get in touch if you are interested in AI & drug discovery! Cheers, Andreas
www.cphi.com/middle-east/...
Reposted by Manas Mahale
PKSmart v3.0 is now live! pk-predictor.serve.scilifelab.se
PKSmart is an open-source app we built to predict human and animal pharmacokinetic parameters. Publication is coming soon and is also available for local implementation via pip install pksmart.
PKSmart is an open-source app we built to predict human and animal pharmacokinetic parameters. Publication is coming soon and is also available for local implementation via pip install pksmart.
November 23, 2024 at 6:20 PM
PKSmart v3.0 is now live! pk-predictor.serve.scilifelab.se
PKSmart is an open-source app we built to predict human and animal pharmacokinetic parameters. Publication is coming soon and is also available for local implementation via pip install pksmart.
PKSmart is an open-source app we built to predict human and animal pharmacokinetic parameters. Publication is coming soon and is also available for local implementation via pip install pksmart.
Reposted by Manas Mahale
We translated a validation strategy in Materials to Small molecules.
A key problem in cross-validation is splitting of data. Here we propose a step-forward CV. People are used to scaffold splits, time splits etc. but these all have limitations.
A key problem in cross-validation is splitting of data. Here we propose a step-forward CV. People are used to scaffold splits, time splits etc. but these all have limitations.
Out-of-Distribution Validation for Bioactivity Prediction in Drug...
Recent advances in machine learning for materials science have significantly improved the prediction of novel materials. Building on these methods, we have adapted them for drug discovery...
openreview.net
November 21, 2024 at 2:04 AM
We translated a validation strategy in Materials to Small molecules.
A key problem in cross-validation is splitting of data. Here we propose a step-forward CV. People are used to scaffold splits, time splits etc. but these all have limitations.
A key problem in cross-validation is splitting of data. Here we propose a step-forward CV. People are used to scaffold splits, time splits etc. but these all have limitations.
Reposted by Manas Mahale
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/...
Reposted by Manas Mahale
✋
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Are we fitting data or noise? Analysing the predictive power of commonly used datasets in drug-, materials-, and molecular-discovery - Faraday Discussions (RSC Publishing) DOI:10.1039/D4FD00091A
pubs.rsc.org
November 18, 2024 at 6:09 PM
✋
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Great to see the communities re-forming!
Lately, on the side closer to cheminformatics, I've looked at the limits of predictive power of machine learning models
Reposted by Manas Mahale
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .
November 18, 2024 at 1:34 PM
There’s a new Practical Cheminformatics post, “Some Thoughts on Dataset Splitting,” (with code and a robot cartoon) at practicalcheminformatics.blogspot.com/2024/11/some... .
Reposted by Manas Mahale
Reposted by Manas Mahale
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
GitHub - Manas02/analogue-split: pip install analoguesplit
pip install analoguesplit. Contribute to Manas02/analogue-split development by creating an account on GitHub.
github.com
November 18, 2024 at 2:48 PM
Analogue Split creates train-test sets with a fraction (γ) of activity cliffs—molecular pairs with high similarity (above a threshold, ω) but with different activity labels. Results are visualized for metrics like accuracy, precision, recall, and F1-score across γ.
github.com/Manas02/anal...
github.com/Manas02/anal...
Reposted by Manas Mahale
I just joined Bluesky as well... let's rebuild the same nice community in the cheminformatics/comp chem/bioinformatics/drug discovery etc. areas that 'the other place' was in the good old days 😊! Looking forward to reconnecting with people here, Andreas
November 18, 2024 at 7:42 AM
I just joined Bluesky as well... let's rebuild the same nice community in the cheminformatics/comp chem/bioinformatics/drug discovery etc. areas that 'the other place' was in the good old days 😊! Looking forward to reconnecting with people here, Andreas