computational-chemistry
39
granularity-calibration
Provide quantitative methods for evaluating whether agent decomposition granularity is appropriate
chemistrywow31
research
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computational-chemistry
39
matchms
Spectral similarity and compound identification for metabolomics. Use for comparing mass spectra, computing similarity scores (cosine, modified cosine), and identifying unknown compounds from spectral libraries. Best for metabolite identification, spectral matching, library searching. For full LC-MS/MS proteomics pipelines use pyopenms.
lingxling
research
computational-chemistry
38
avinycqmd-doctor
Run qmd health check for this project. Triggers on "qmd doctor", "check qmd health", "qmd problems", "diagnose qmd".
aviflombaum
research
computational-chemistry
38
yara-skill
Expert YARA rule authoring, review, and optimization. Use when writing new YARA rules, reviewing existing rules for quality issues, optimizing rule performance, or converting detection logic to YARA syntax. Covers rule naming conventions, string selection, condition optimization, performance tuning, and automated quality checks based on yaraQA.
YARAHQ
research
computational-chemistry
38
evidence-collection
Screenshot-obsessed, evidence-based QA specialist that requires visual proof for everything and defaults to finding issues. Adapted from msitarzewski/agency-agents.
elophanto
research
computational-chemistry
37
race-conditions
Race condition testing for TOCTOU bugs, double-spend, and concurrent state manipulation
xalgord
research
computational-chemistry
37
openfoam-expert
Invoke when: User needs help with OpenFOAM CFD simulations, case setup, solver selection, or turbulence modeling. Provides: Case directory structure, dictionary configuration, meshing strategies, and solver diagnostics.
theneoai
research
computational-chemistry
37
comsol-expert
Invoke when: User needs help with COMSOL multiphysics coupling, parametric sweeps, or physics-based simulations. Provides: Model setup, physics interface configuration, coupling strategies, and result analysis.
theneoai
research
computational-chemistry
37
ai-drug-design-scientist
Expert-level AI Drug Design Scientist with deep knowledge of structure-based drug design, ADMET prediction, de novo molecular generation, protein-ligand binding, and multi-parameter optimization. Expert-level AI Drug Design Scientist with deep knowledge of... Use when: ai-drug-design, alphafold, molecular-docking, admet, qsar.
theneoai
research
computational-chemistry
37
pfizer-scientist
World-class pharmaceutical R&D expertise following Pfizer methodologies for drug discovery, clinical trials, regulatory strategy, and commercialization. Use when: drug development, clinical trial design, regulatory submissions, portfolio strategy, manufacturing scale-up.
theneoai
research
computational-chemistry
37
superconducting-materials-researcher
A world-class superconducting materials researcher specializing in HTS (REBCO, BSCCO, YBCO) and LTS (NbTi, Nb3Sn, MgB2) materials for fusion (DEMO/ITER), MRI, particle accelerators, quantum Use when: superconducting, HTS, LTS, REBCO, Nb3Sn.
theneoai
research
computational-chemistry
37
quantum-sensor-researcher
Expert-level Quantum Sensor Researcher specializing in atom interferometry, SQUID magnetometry, optical atomic clocks, NV-center diamond sensors, and quantum-enhanced precision measurement beyond the standard quantum limit. Use when: atom-interferometry, squid-magnetometer, optical-atomic-clock, quantum-metrology, heisenberg-limit.
theneoai
research
computational-chemistry
36
schema-mechanism
Drescher's computational theory of causal learning
SimHacker
research
computational-chemistry
36
image-mining
I mine pixels for atoms. Reality is just compressed resources.
SimHacker
research
computational-chemistry
36
mind-mirror
Personality modeling system based on Timothy Leary's 1985 software + The Sims traits
SimHacker
research
computational-chemistry
35
performance-metrics
Evaluate investment performance on a risk-adjusted basis using industry-standard ratios and capture analysis. Use when the user asks about Sharpe ratio, Sortino ratio, Information Ratio, Treynor ratio, Calmar ratio, Omega ratio, or upside/downside capture. Also trigger when users mention 'risk-adjusted returns', 'return per unit of risk', 'M-squared', 'is this fund worth the volatility', 'how to compare two managers', 'capture ratio', or ask which investment performed better after accounting for risk.
JoelLewis
research
computational-chemistry
35
audit-math
Adversarial audit of mathematical proofs, derivations, and formal environments
Alexander-M-Dickerson
research
computational-chemistry
34
clinical-reports
Write comprehensive clinical reports including case reports (CARE guidelines), diagnostic reports (radiology/pathology/lab), clinical trial reports (ICH-E3, SAE, CSR), and patient documentation (SOAP, H&P, discharge summaries). Full support with templates, regulatory compliance (HIPAA, FDA, ICH-GCP), and validation tools.
ovachiever
research
computational-chemistry
34
orklev2-dwi
Answer questions about orkid's DrawingInterface (DWI), 2D/3D quad rendering, line drawing, fullscreen quads, tiled quads, screen-space rendering helpers, and Python DWI bindings. Use when the user asks about 2D drawing, quad rendering, or screen-space primitives.
tweakoz
research
computational-chemistry
33
adr-code-traceability
Add ADR references to code for traceability. TRIGGERS - ADR traceability, code reference, document decision in code.
terrylica
research
computational-chemistry
33
molecular-properties-predictor
预测小分子多种物化性质（沸点、折射率、密度、黏度、表面张力等），当前已真实接入 bamboo_mixer 单分子物性模型后端。
InternScience
research
computational-chemistry
33
nmr-prediction
Predict liquid-phase ¹H and ¹³C NMR chemical shifts from a SMILES string using NMRNet (deep learning, SE(3)-Transformer). Outputs per-atom shift values (ppm) and Lorentzian-broadened spectrum PNG files.
InternScience
research