mcox3406
- 9 skills
- 0 followers
- 1 week ago last updated
- ▌ Engaging · mcox3406MIT Engaging cluster reference. SLURM job scheduling, Coley group nodes, filesystem layout, Python environments, and common commands. Use when working with the Engaging HPC cluster.
- ▌ Pkg Mgmt · mcox3406Python package and environment management using uv and mamba. Use when installing packages, creating virtual environments, setting up new projects, or managing dependencies. NOT for general Python coding questions.
- ▌ Pymatgen · mcox3406 bundleMaterials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
- ▌ Massspecgym · mcox3406MassSpecGym benchmark reference — dataset schema, Python API, transforms, evaluation metrics, retrieval pipeline, and common patterns. Use when working with MassSpecGym data, models, or evaluation.
- ▌ Vasp Engaging · mcox3406VASP on MIT Engaging. VASP 6.4.2 (GCC/OpenMPI, Rocky 8 compatible), module loading, SLURM submission, POTCAR paths. Use when setting up or running VASP calculations on Engaging.
- ▌ Torch Geometric · mcox3406 bundleGraph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.
- ▌ Verify Bibliography · mcox3406 bundleVerifies that bibliography references exist and have accurate metadata. Use when the user asks to "check references", "verify a bibliography", "validate citations", "check for hallucinated citations", "check a .bib file", or mentions auditing a BibTeX file for accuracy. Looks up each entry against Crossref and arXiv, then spawns web-search subagents for non-indexed sources, flagging missing DOIs, wrong years, title mismatches, venue mismatches, and broken URLs.
- ▌ Mol Ml · mcox3406 bundleMachine learning workflows for molecular data. Use when building ML models with molecules, splitting datasets, selecting fingerprints for ML, avoiding data leakage, or doing scaffold-based train/test splits. Covers common pitfalls in molecular ML.
- ▌ Molgpu · mcox3406Reference guide for the MolGPU shared GPU cluster. Machine specs, SSH setup, shared filesystem, conda/mamba, multi-GPU training tips, and common commands.