Distributed Representations
Hinton's 1984 technical report establishing the theoretical efficiency of distributed representations over local …
Machine-Learning
Hand Drawn Chemical Diagram Recognition
A sketch recognition system for organic chemistry that uses domain knowledge (chemical valence) to correct recognition …
IMG2SMI: Translating Molecular Structure Images to SMILES
Campos & Ji's method for converting 2D molecular images to SMILES strings using Transformers and SELFIES representation.
Tea Party in the House
A hierarchical probabilistic model combining roll call votes, bill text, and legislative speeches to analyze political …
Auto-Encoding Variational Bayes (VAE Paper Summary)
Summary of Kingma & Welling's foundational VAE paper introducing the reparameterization trick and variational …
Importance Weighted Autoencoders: Beyond the Standard VAE
The key difference between multi-sample VAEs and IWAEs: how log-of-averages creates a tighter bound on log-likelihood.
IWAE: Importance Weighted Autoencoders
Summary of Burda, Grosse & Salakhutdinov's ICLR 2016 paper introducing Importance Weighted Autoencoders for tighter …
Recent Advances in the SELFIES Library (2023)
Major updates to the SELFIES library, improved performance, expanded chemistry support, and new customization features.
SELFIES: The Original Paper (Krenn et al. 2020)
The 2020 paper introducing SELFIES, the 100% robust molecular representation that solves SMILES validity problems in ML …
GTR-CoT: Graph Traversal Chain-of-Thought for Molecules
GTR-CoT uses graph traversal chain-of-thought reasoning to improve optical chemical structure recognition accuracy.
SubGrapher: Visual Fingerprinting of Chemical Structures
Novel OCSR method creating molecular fingerprints from images through functional group segmentation for database …
What is Optical Chemical Structure Recognition (OCSR)?
A micro-review of Optical Chemical Structure Recognition (OCSR), covering rule-based systems to modern deep learning …