Philipp Benner
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pbenner.bsky.social
Philipp Benner
@pbenner.bsky.social
140 followers 630 following 2 posts
{ML,Statistics}@{Materials,Bioinformatics}
https://bamescience.github.io
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Reposted by Philipp Benner
joss-openjournals.bsky.social
Just published in JOSS: 'pengWann: Descriptors of chemical bonding from Wannier functions' https://doi.org/10.21105/joss.07890
April 28, 2025 at 9:05 AM
Reposted by Philipp Benner
yanneknowatzky.bsky.social
Our paper on FIORA is now officially published in @naturecomms.bsky.social! 🔓Peer-reviewed and ready to shake up mass spec predictions. ⚗️🔨💻📈

Github: github.com/BAMeScience/...
Paper: www.nature.com/articles/s41...

Many thanks to everyone involved 🙌 #MachineLearning #MassSpec #Metabolomics #FIORA
FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events - Nature Communications
FIORA, an advanced graph neural network, enhances the simulation of tandem mass spectra by learning molecular bond-breaking patterns. The open-source algorithm generates high-quality reference spectra...
www.nature.com
March 11, 2025 at 9:35 AM
pbenner.bsky.social
March 9, 2025 at 8:36 PM
pbenner.bsky.social
New high-performance Rust bioinformatics library specialized in handling BAM and BigWig files, and much more...
docs.rs/crate/rustyn...
rustynetics 0.1.3 - Docs.rs
docs.rs
December 6, 2024 at 10:45 AM
Reposted by Philipp Benner
molecularxtal.bsky.social
We have worked on a co-training framework for synthesizability prediction of inorganic materials.

With the co-training, we try to migitate the problems arising from the missing negative dataset in synthesizability prediction.

arxiv.org/abs/2411.12011
#compchem #chemsky @pbenner.bsky.social
SynCoTrain: A Dual Classifier PU-learning Framework for Synthesizability Prediction
Material discovery is a cornerstone of modern science, driving advancements in diverse disciplines from biomedical technology to climate solutions. Predicting synthesizability, a critical factor in re...
arxiv.org
November 20, 2024 at 6:28 PM