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computational-chemistry
7

pycalphad

Expert guidance for pycalphad - computational thermodynamics library implementing the CALPHAD method for calculating phase diagrams, phase equilibria, and thermodynamic properties of multicomponent materials systems using thermodynamic databases (TDB files)

jkitchin
jkitchin
research
open
computational-chemistry
7

linear-solvers

Select and configure linear solvers for systems Ax=b across dense and sparse problems. Use when choosing direct vs iterative methods, diagnosing convergence issues, estimating conditioning, or selecting preconditioners for large-scale simulations.

HeshamFS
HeshamFS
research
open
computational-chemistry
7

lods-score

Calculate LODS (Logistic Organ Dysfunction Score) for ICU patients in MIMIC-IV. Use for organ dysfunction assessment across 6 systems with weighted scoring.

hannesill
hannesill
research
open
computational-chemistry
7

sirs-criteria

Calculate SIRS (Systemic Inflammatory Response Syndrome) criteria for ICU patients in MIMIC-IV. Use for historical sepsis definitions, inflammatory response assessment, or research comparing SIRS vs Sepsis-3.

hannesill
hannesill
research
open
computational-chemistry
7

fairchem

Expert guidance for Meta's FAIRChem library - machine learning methods for materials science and quantum chemistry using pretrained UMA models with ASE integration for fast, accurate predictions

jkitchin
jkitchin
research
open
computational-chemistry
7

apsiii-score

Calculate APACHE III (Acute Physiology Score III) for ICU patients in MIMIC-IV. Use for mortality prediction, severity stratification, case-mix adjustment, or risk-adjusted outcome comparisons.

hannesill
hannesill
research
open
computational-chemistry
7

sofa-score

Calculate SOFA (Sequential Organ Failure Assessment) score for ICU patients in MIMIC-IV. Use for sepsis severity assessment, organ dysfunction quantification, mortality prediction, or Sepsis-3 criteria evaluation.

hannesill
hannesill
research
open
computational-chemistry
7

oasis-score

Calculate OASIS (Oxford Acute Severity of Illness Score) for ICU patients in MIMIC-IV. Use for mortality prediction with fewer variables than APACHE/SAPS, or when lab data is limited.

hannesill
hannesill
research
open
computational-chemistry
7

mashup

Force-fit patterns from other domains to spark novel concepts.

NickCrew
NickCrew
research
open
computational-chemistry
7

lunar-landers-expert

Specialized skill for analyzing lunar lander interface specifications and payload capacity within the LORS framework.

Official-MoonDao
Official-MoonDao
research
open
computational-chemistry
7

sapsii-score

Calculate SAPS-II (Simplified Acute Physiology Score II) for ICU patients in MIMIC-IV. Use for mortality prediction, severity assessment, or international ICU benchmarking.

hannesill
hannesill
research
open
computational-chemistry
7

gcs-calculation

Extract and calculate Glasgow Coma Scale (GCS) for ICU patients in MIMIC-IV. Use for neurological assessment, consciousness monitoring, or trauma severity scoring.

hannesill
hannesill
research
open
computational-chemistry
7

baseline-creatinine

Estimate baseline serum creatinine for AKI assessment in MIMIC-IV. Use for KDIGO staging, AKI research, or renal function baseline establishment.

hannesill
hannesill
research
open
computational-chemistry
7

python-ase

Expert assistance with the Atomic Simulation Environment (ASE) Python library for atomistic simulations, including structure building, calculator setup, optimization, dynamics, and analysis

jkitchin
jkitchin
research
open
computational-chemistry
7

vasopressor-equivalents

Calculate norepinephrine-equivalent dose for vasopressor comparison in MIMIC-IV. Use for hemodynamic support quantification, shock severity assessment, or vasopressor weaning studies.

hannesill
hannesill
research
open
computational-chemistry
7

patent-application-creator

Complete end-to-end patent application creation from invention disclosure to USPTO-ready filing - prior art search, claims drafting, specification writing, diagrams, compliance checking

RobThePCGuy
RobThePCGuy
research
open
computational-chemistry
7

kdigo-aki-staging

Calculate KDIGO AKI (Acute Kidney Injury) staging for ICU patients in MIMIC-IV using creatinine and urine output criteria. Use for nephrology research, AKI outcome studies, or renal function monitoring.

hannesill
hannesill
research
open
lab-tools
7

sensor-simulation

Configure camera, LIDAR, IMU, and contact sensors on simulated robots in Gazebo

mjunaidca
mjunaidca
research
open
scientific-computing
7

numerical-stability

Analyze and enforce numerical stability for time-dependent PDE simulations. Use when selecting time steps, choosing explicit/implicit schemes, diagnosing numerical blow-up, or checking CFL/Fourier criteria for advection/diffusion/reaction problems.

HeshamFS
HeshamFS
research
open
scientific-computing
7

differentiation-schemes

Select and apply numerical differentiation schemes for PDE/ODE discretization. Use when choosing finite difference/volume/spectral schemes, building stencils, handling boundaries, or estimating truncation error and dispersion.

HeshamFS
HeshamFS
research
open
scientific-computing
7

numerical-integration

Select and configure time integration methods for ODE/PDE simulations. Use when choosing explicit/implicit schemes, setting error tolerances, adapting time steps, or diagnosing integration accuracy and stability issues.

HeshamFS
HeshamFS
research
open
scientific-computing
7

clinical-research-pitfalls

Avoid common methodological mistakes in clinical research with MIMIC-IV and eICU databases. Covers immortal time bias, information leakage, selection bias, and other critical pitfalls.

hannesill
hannesill
research
open
scientific-computing
7

suspicion-of-infection

Identify suspected infection events in MIMIC-IV using antibiotic administration plus culture timing. Use as a component of Sepsis-3 definition or for infection research.

hannesill
hannesill
research
open
scientific-computing
7

mesh-generation

Plan and evaluate mesh generation for numerical simulations. Use when choosing grid resolution, checking aspect ratios/skewness, or estimating mesh quality constraints for PDE discretization.

HeshamFS
HeshamFS
research
open
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