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critic2_dev Public
Forked from aoterodelaroza/critic2Analysis of quantum chemical interactions in molecules and solids.
Fortran Other UpdatedAug 24, 2026 -
chem-copilot Public
Agentic AI for automated electronic structure calculations (FHI-aims, Psi4, Gaussian)
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mollm Public
Domain-adapted LLMs for molecular science: fine-tuning, RLHF, and multimodal molecular learning
UpdatedMar 27, 2026 -
periodic-cmbdf Public
Periodic extension of cMBDF molecular representation for solid-state ML
Python UpdatedMar 26, 2026 -
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molecular-ml-pipeline Public
End-to-end MLOps pipeline for MACE neural network potentials on DFT data
Python UpdatedMar 19, 2026 -
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teaching Public
DFT lecture slides and companion notes for CHM328 at University of Toronto
TeX UpdatedMar 19, 2026 -
agentic-ai-demos Public
Agentic AI systems for drug discovery and scientific research
Python UpdatedMar 18, 2026 -
adaptive-ml-potentials Public
Adaptive ML of universal scaling parameters for interatomic potentials (Price & von Lilienfeld, 2026)
Jupyter Notebook UpdatedMar 18, 2026 -
uf-research-statement Public
AI-Driven Quantum Chemistry for Materials Chemistry - Research Statement
TeX UpdatedMar 18, 2026 -
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
C++ GNU Lesser General Public License v3.0 UpdatedMar 13, 2026 -
nserc-latex-template Public
Forked from sylvainhalle/nserc-latex-templateA LaTeX template for NSERC Discovery Grant applications
TeX UpdatedFeb 17, 2022
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