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Projects
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SPEQTRO
Autonomous spectroscopy reasoning agent
An agent that reads NMR, IR, and MS spectra, runs six specialist ML models across four evidence streams, and returns ranked structures — showing its reasoning at every step. Runs as a CLI, a web GUI, or an MCP server inside Claude or Cursor.
PythonPyTorchMCPSpectroscopy
Water, clustered
Two states of supercooled water, made visible
Is liquid water one continuum or a mixture of two local structures? I let unsupervised clustering decide on MD trajectories, then validated it against an observable the clustering never saw. Two structurally distinct populations emerge on their own.
OpenMMHDBSCANUMAPHPC
SAE × RL
Reading what RL fine-tuning changes inside a model
Can sparse autoencoders trained on a chain of PPO checkpoints tell you what RL fine-tuning changes inside a model? A three-axis scorecard separates reward-invariant reorganization from reward-graded causal load.
PyTorchSAELensverlTopK SAE
