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Happy to share this major update of our #NeurIPS2019 #ML4PS workshop paper on chemical reaction classificaction (but not only.. 🧪⚗️🌍). @IBMResearch @unibern #compchem #RealTimeChem
Summary thread ⬇️:
Happy to share this major update of our #NeurIPS2019 #ML4PS workshop paper on chemical reaction classificaction (but not only.. 🧪⚗️🌍). @IBMResearch @unibern #compchem #RealTimeChem
Summary thread ⬇️:
We compared different RXN classification methods. 📍Using a BERT model borrowed from NLP, we matched the ground truth (Pistachio, @nmsoftware) with an accuracy of 98.2%. 
We did not only visualize what was important for the class predictions by looking at the different attention weights...
