# SHACL Extensions for Specialized Libraries

**Date:** 2026-06-10  
**Related Files:**
- `crates/qualia-core-db/src/modalities/logic/specialized_libs_shacl.rs`
- `crates/qualia-core-db/shapes/specialized-libraries.shacl.ttl`
- `crates/qualia-core-db/src/modalities/logic/mod.rs`

## Overview

This document describes the comprehensive SHACL (Shapes Constraint Language) extensions added for all specialized libraries in QualiaDB, ensuring data integrity, security, and performance validation across scientific and engineering domains.

## Libraries Covered

### 1. Linear Algebra Library
**Purpose:** High-performance mathematical computing with zero-copy matrix operations

**Constraints:**
- `MatrixConfiguration` - Matrix storage and computation validation
- `MatrixOperation` - Matrix operation parameter validation (ops now incl. determinant / eigen / svd)
- `EigenDecomposition` - Eigenvalue decomposition validation
- `PolynomialSolveConfiguration` - Polynomial root-finding (degree ≤ 256; quadratic_closed_form / durand_kerner / companion) *(added 0.0.28)*
- `SvdConfiguration` - Singular value decomposition parameters *(added 0.0.28)*
- `DeterminantConfiguration` - Determinant computation (lu / cofactor) *(added 0.0.28)*

**Key Validations:**
- Matrix size limits (1 to 1,000,000)
- Zone capacity limits (1KB to 1TB)
- Numerical stability (condition number limits)
- Precision mode enforcement (f32, f64, f128)

### 1b. Symbolic Algebra (CAS) Library *(added 0.0.28)*
**Purpose:** Computer-algebra system — symbolic expressions, differentiation, simplification,
factoring, and equation solving. Distinct from `solvers/symbolic_logic` (SAT / defeasible logic).

**Constraints:**
- `SymbolicExpressionConfiguration` - Expression-tree structure (depth, variable count,
  operators ∈ {add, sub, mul, div, pow, neg, sqrt})
- `SymbolicOperationConfiguration` - Operation request (op ∈ {differentiate, simplify, expand,
  evaluate, solve, factor})

**Key Validations:**
- Expression depth bound (1–1024)
- Supported-operator allow-list
- Operation-type allow-list

See also the [Q42 Symbolic Algebra Encoding standard](manuals/standards/q42-symbolic-algebra-encoding.md)
for the `Expr` ↔ `NQuin` serialisation and the MCP tool surface.

### 2. Machine Learning Library
**Purpose:** Edge AI and neural network computing with hardware acceleration

**Constraints:**
- `ModelConfiguration` - ML model configuration validation
- `TrainingConfiguration` - Training hyperparameter validation
- `InferenceConfiguration` - Inference parameter validation

**Key Validations:**
- Model size limits (1MB to 100GB)
- Parameter count limits (1 to 10 billion)
- Training epoch limits (1 to 10,000)
- Learning rate range enforcement (0.0 to 1.0)
- Batch size validation
- Latency requirements (1ms to 60s)

### 3. Physics Simulation Library
**Purpose:** High-performance physics simulation with distributed computing

**Constraints:**
- `SimulationConfiguration` - Physics simulation configuration validation
- `BoundaryConditions` - Boundary condition parameter validation
- `MeshConfiguration` - Mesh generation parameter validation

**Key Validations:**
- Time step limits (1 to 1 billion)
- CFL number enforcement (≤ 1.0 for stability)
- Spatial resolution limits (1 to 10,000)
- Mesh element limits (1 to 100 million)
- Element quality requirements (0.1 to 1.0)

### 4. Chemistry Modeling Library
**Purpose:** Molecular structure analysis and quantum chemistry calculations

**Constraints:**
- `MoleculeConfiguration` - Molecular structure validation
- `ReactionConfiguration` - Chemical reaction parameter validation
- `QuantumCalculation` - Quantum chemistry calculation validation

**Key Validations:**
- Atom count limits (1 to 10,000 for molecules, 1 to 100,000 for biomolecules)
- Bond count limits
- Mass balance requirements
- Charge balance requirements
- Basis function limits (1 to 10,000)
- Quantum method validation (DFT, HF, MP2, CCSD, etc.)

### 5. Medical Computing Library
**Purpose:** Medical data processing and clinical decision support

**Constraints:**
- `MedicalDataConfiguration` - Medical data parameter validation
- `ClinicalDecisionConfiguration` - Clinical decision support validation
- `MedicalImagingConfiguration` - Medical imaging parameter validation

**Key Validations:**
- HIPAA compliance requirements
- Data de-identification requirements
- Medical format validation (FHIR, DICOM, HL7, CDA)
- Patient record limits (1 to 10 million)
- Evidence-based medicine requirements
- Physician review requirements
- DICOM compliance enforcement
- Imaging modality validation (MRI, CT, X-ray, etc.)

### 6. Financial Modeling Library
**Purpose:** Financial modeling, risk analysis, and trading strategies

**Constraints:**
- `FinancialModelConfiguration` - Financial model parameter validation
- `RiskCalculation` - Risk calculation parameter validation
- `TradingConfiguration` - Trading strategy parameter validation

**Key Validations:**
- Time horizon limits (1 day to 100 years)
- Asset class validation (equity, fixed income, derivatives, crypto, etc.)
- Leverage ratio limits (0 to 100)
- Risk model validation (VaR, CVaR, expected shortfall)
- Confidence level enforcement (0.9 to 0.999)
- Position size limits
- Daily trading limits (1 to 10,000)

### 7. Engineering Analysis Library
**Purpose:** Engineering simulation and material analysis

**Constraints:**
- `EngineeringSimulationConfiguration` - Engineering simulation parameter validation
- `MaterialProperties` - Material property parameter validation
- `LoadConfiguration` - Load and boundary condition validation

**Key Validations:**
- Mesh element limits (1 to 100 million)
- Analysis type validation (structural, thermal, fluid, electromagnetic)
- Simulation time limits (0.01h to 168h)
- Material type validation (metal, polymer, ceramic, composite, semiconductor)
- Temperature limits (0K to 5000K)
- Safety factor requirements (1.0 to 10.0)
- Standard compliance requirements (ASTM, ISO)

### 8. Statistical Computing Library
**Purpose:** Statistical analysis and probability distribution modeling

**Constraints:**
- `StatisticalAnalysisConfiguration` - Statistical analysis parameter validation
- `DistributionConfiguration` - Probability distribution parameter validation
- `SamplingConfiguration` - Sampling method parameter validation

**Key Validations:**
- Sample size limits (1 to 1 billion)
- Statistical test validation (t-test, ANOVA, chi-square, regression)
- Significance level enforcement (0.001 to 0.1)
- Distribution validation (normal, binomial, Poisson, exponential, gamma, beta)
- Mixture component limits (1 to 100)
- Sampling method validation (Monte Carlo, bootstrap, jackknife)

### 9. Cryptographic Library
**Purpose:** Cryptographic operations and key management

**Constraints:**
- `CryptographicConfiguration` - Cryptographic operation parameter validation
- `KeyManagementConfiguration` - Key management parameter validation
- `DigitalSignatureConfiguration` - Digital signature parameter validation

**Key Validations:**
- Key length requirements (128 to 4096 bits)
- Algorithm validation (AES, RSA, ECC, SHA256, SHA512, Ed25519, ChaCha20)
- FIPS compliance requirements
- HSM requirements for high-security applications
- Key type validation (symmetric, asymmetric, hash, HMAC)
- Key lifetime limits (1 day to 10 years)
- Signature algorithm validation (Ed25519, RSA-PSS, ECDSA)

### 10. QPU Bridge Library
**Purpose**: Quantum processing unit integration and quantum circuit execution

**Constraints:**
- `QPUConfiguration` - QPU parameter validation
- `QuantumCircuitConfiguration` - Quantum circuit parameter validation
- `QuantumAnnealingConfiguration` - Quantum annealing parameter validation

**Key Validations:**
- Qubit count limits (1 to 10,000)
- QPU type validation (D-Wave, IBM, Google, Rigetti, IonQ, Xanadu)
- Circuit depth limits (1 to 100,000)
- Gate count limits (1 to 1 million)
- Gate type validation (Hadamard, CNOT, phase, measurement, rotation, Toffoli)
- Execution time limits (1ms to 5 minutes)
- Annealing time limits (1 to 100,000 microseconds)
- Annealing schedule validation

### 11. Quantum Biology Library
**Purpose**: Biomolecular simulation with quantum effects

**Constraints:**
- `BiomolecularConfiguration` - Biomolecular simulation parameter validation
- `QuantumBiologyCalculation` - Quantum biology calculation validation

**Key Validations:**
- Atom count limits (1 to 100,000)
- Residue count limits
- Force field validation (AMBER, CHARMM, OPLS, GROMOS, Martini)
- Simulation time limits (1ns to 1ms)
- Quantum state limits (1 to 10,000)
- Quantum method validation (DFT, semi-empirical, force field)
- Solvent model requirements

## Security and Compliance Features

### Medical Data Security
- **HIPAA Compliance**: Mandatory for all medical data operations
- **De-identification**: Required before data analysis
- **Access Control**: Patient record limits and audit trails
- **Format Validation**: Only approved medical data formats (FHIR, DICOM, HL7)

### Financial Risk Management
- **Position Limits**: Prevent excessive exposure
- **Leverage Constraints**: Enforce responsible trading
- **Risk Model Validation**: Only approved risk calculation methods
- **Audit Requirements**: Trading limits and monitoring

### Cryptographic Security
- **Key Length Requirements**: Minimum 128-bit keys
- **Algorithm Validation**: Only approved cryptographic algorithms
- **FIPS Compliance**: Optional for high-security applications
- **Key Rotation**: Mandatory key lifetime limits
- **HSM Integration**: Hardware security module support

### Scientific Computing Safety
- **Numerical Stability**: Condition number limits for matrix operations
- **Physical Realism**: CFL number enforcement for physics simulations
- **Chemical Validity**: Mass and charge balance requirements
- **Medical Safety**: Evidence-based requirements for clinical decisions

## Integration with Specialized Libraries

### Rust Backend Integration

```rust
use qualia_core_db::modalities::logic::specialized_libs_shacl::{
    MatrixConfiguration, ModelConfiguration, SimulationConfiguration
};

// Validate matrix configuration
let matrix_config = MatrixConfiguration {
    max_matrix_size: 10000,
    max_zone_capacity: 1024 * 1024 * 1024, // 1GB
    allowed_zone_types: vec!["Dense".to_string(), "Sparse".to_string()],
    require_zero_copy: true,
};

let opcodes = matrix_config.to_opcodes();
// Execute opcodes in SLG VM for validation

// Validate ML model configuration
let model_config = ModelConfiguration {
    max_model_size_mb: 1024, // 1GB
    max_parameters: 1_000_000_000, // 1 billion
    allowed_model_types: vec!["neural_network".to_string(), "decision_tree".to_string()],
    require_quantization: true,
};

let opcodes = model_config.to_opcodes();
// Validate before model loading
```

### Configuration Validation Workflow

1. **Load Configuration**: Load from file or user input
2. **Apply Constraints**: Use appropriate SHACL shape
3. **Generate Opcodes**: Convert constraints to SlgOpcode sequences
4. **Execute Validation**: Run opcodes in SLG VM
5. **Report Results**: Return validation results with severity levels
6. **Enforce Decisions**: Reject or warn based on severity

## Performance Considerations

### Opcode Generation
- **Complexity**: O(1) for most constraint types
- **Memory**: Stack-allocated, no heap allocation
- **Caching**: Constraints can be pre-compiled

### Validation Execution
- **Speed**: Typically < 1ms per constraint set
- **Scalability**: Linear with number of constraints
- **Parallelization**: Can be parallelized for independent constraints

### Resource Limits
- **Memory**: Minimal overhead per validation
- **CPU**: Efficient opcode execution in SLG VM
- **I/O**: No external dependencies for validation

## Domain-Specific Validations

### Physics Simulations
- **CFL Condition**: Ensures numerical stability in time-stepping
- **Energy Conservation**: Optional requirement for physical accuracy
- **Boundary Consistency**: Ensures boundary conditions are physically meaningful
- **Mesh Quality**: Prevents degenerate elements that cause numerical issues

### Chemical Modeling
- **Valence Satisfaction**: Ensures chemically valid structures
- **Mass Balance**: Enforces conservation of mass in reactions
- **Charge Balance**: Enforces conservation of charge
- **Quantum Convergence**: Prevents runaway quantum calculations

### Medical Computing
- **HIPAA Compliance**: Legal requirement for medical data
- **Evidence-Based**: Requires clinical decisions to be evidence-based
- **Physician Oversight**: Requires human review for critical decisions
- **Data Privacy**: Enforces de-identification and access controls

### Financial Modeling
- **Risk Limits**: Prevents excessive risk exposure
- **Leverage Constraints**: Enforces responsible leverage ratios
- **Position Limits**: Prevents concentration risk
- **Audit Trails**: Ensures all trading decisions are logged

## Testing and Validation

### Unit Tests

```rust
#[cfg(test)]
mod tests {
    use super::*;

    #[test]
    fn test_matrix_configuration_validation() {
        let config = MatrixConfiguration {
            max_matrix_size: 10000,
            max_zone_capacity: 1024 * 1024 * 1024,
            allowed_zone_types: vec!["Dense".to_string()],
            require_zero_copy: true,
        };
        let opcodes = config.to_opcodes();
        assert!(!opcodes.is_empty());
    }

    #[test]
    fn test_model_configuration_validation() {
        let config = ModelConfiguration {
            max_model_size_mb: 1024,
            max_parameters: 1_000_000_000,
            allowed_model_types: vec!["neural_network".to_string()],
            require_quantization: true,
        };
        let opcodes = config.to_opcodes();
        assert_eq!(opcodes.len(), 2);
    }
}
```

### SHACL Validation Tests

```turtle
# Test data for specialized libraries
@prefix ex: <http://example.org/> .

ex:validMatrixConfig a q42:MatrixConfiguration ;
    q42:maxMatrixSize 10000 ;
    q42:maxZoneCapacity 1073741824 ;
    q42:allowedZoneTypes ("Dense" "Sparse") ;
    q42:requireZeroCopy true .

ex:invalidMatrixConfig a q42:MatrixConfiguration ;
    q42:maxMatrixSize 2000000 ;  # Exceeds maximum
    q42:maxZoneCapacity 1073741824 ;
    q42:allowedZoneTypes ("Dense" "Sparse") ;
    q42:requireZeroCopy true .
```

## Documentation and Usage

### API Reference

Each constraint type implements a `to_opcodes()` method that generates the appropriate SlgOpcode sequence for validation:

```rust
pub fn to_opcodes(&self) -> Vec<SlgOpcode>
```

### SHACL Shape Reference

Each constraint type has a corresponding SHACL shape in the Turtle file with:
- Target class definition
- Property constraints with data types
- Value ranges and enumerations
- Severity levels (Violation, Warning, Info)
- Descriptive messages

## Future Extensions

Potential additional constraints for specialized libraries:

1. **Advanced ML**: Transformer architecture validation, attention mechanism constraints
2. **Computational Fluid Dynamics**: Turbulence model validation, mesh quality metrics
3. **Quantum Error Correction**: Error correction code validation, fault tolerance thresholds
4. **Bioinformatics**: Sequence alignment validation, phylogenetic tree constraints
5. **Cryptography**: Post-quantum algorithm validation, side-channel attack prevention

## Related Documentation

- [SHACL Client Extensions](./shacl-client-extensions.md)
- [Specialized Libraries Planning](../planning/specialized-libraries/)
- [AGENTS.md](../AGENTS.md) - SHACL compiler details
- [QualiaDB Architecture](../ARCHITECTURE.md)

## Conclusion

The specialized libraries SHACL extensions provide comprehensive validation for all scientific and engineering libraries in QualiaDB, ensuring data integrity, computational safety, and regulatory compliance across diverse domains from medical computing to quantum simulation.