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1. SPEQTRO SPEQTRO Public

   SPEQTRO is an open-source CLI and MCP server that uses Claude to interpret NMR, IR, and MS data — identifying unknown compounds and verifying structures from plain-language queries.

   Python 5

2. SAE-RL SAE-RL Public

   Using Sparse Autoencoders (SAEs) to reverse-engineer what RL training actually changes inside a language model. The testbed is Qwen2.5-0.5B fine-tuned on GSM8k math reasoning, with SAEs trained on …

   Python

3. HMC-FLUID-Lab/Water-Classification HMC-FLUID-Lab/Water-Classification Public

   Computational pipeline for classifying supercooled water molecules into tetrahedral (LFTS) and disordered (DNLS) structural states.

   Python 2

4. ms-pred-PyG-ver ms-pred-PyG-ver Public

   Forked from coleygroup/ms-pred

   Predicting tandem mass spectra from molecules, updated with PyG library to better fit into windows environment

   Jupyter Notebook