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- FRIGID Public
Scaling diffusion-based molecular generation from mass spectra at training and inference time
- Audit_ML_MS_analysis Public Forked from serenaklm/ML_MS_analysis
Audit and reanalysis of fingerprint prediction models for small-molecule mass spectrometry
- shepherd-score Public
Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]
- scale-up-llm-extraction Public
for the manuscript, "Automated Extraction and Evaluation of Process Chemistry Scale-Up Insights"
- ML4MolEng Public
Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
- shepherd Public
Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
- DiffMS Public
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