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cs.LG2026
Predicting Collision Cross Sections with GRACE: Geometric Residual Adduct Conditioning via Early-fusion
Parthasarathy Suryanarayanan, Susanta Das, Shreyans Sethi +2
Collision cross section (CCS), derived from ion mobility mass spectrometry, is a common descriptor for molecular annotation. Prediction is challenging for machine learning models b…
cs.LG2025
STAR-VAE: A Scalable Latent-Variable Transformer for Controllable Molecular Generation
Bum Chul Kwon, Ben Shapira, Moshiko Raboh +7
Many molecular Transformers lack probabilistic latent variables for posterior inference and latent interpolation. We introduce STAR-VAE, a SELFIES-encoded, Transformer-based, AutoR…