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rustytorch/crates/specialized/rtx-science/src/integration.rs
T
2026-03-04 00:08:42 +00:00

758 lines
22 KiB
Rust

//! Integration layer for RTX Science with existing RTX ecosystem
//!
//! This module provides seamless integration with other RTX components,
//! including tensor operations, autograd, distributed computing, and GPU acceleration.
use crate::error::{Result, ScienceError};
use crate::types::MemoryPool; // DistributedContext temporarily disabled
use async_trait::async_trait;
use rtx_autograd::Variable;
use rtx_tensor::{DType, Device, Tensor};
use std::collections::HashMap;
/// RTX Device abstraction for scientific computing
#[derive(Debug, Clone)]
pub struct RTXDevice {
/// Underlying RTX device
pub device: Device,
/// Memory pool for efficient allocation
pub memory_pool: Option<MemoryPool>,
/// Device capabilities
pub capabilities: DeviceCapabilities,
}
/// Scientific tensor with enhanced functionality
#[derive(Debug, Clone)]
pub struct ScientificTensor {
/// Underlying RTX tensor
pub tensor: Tensor,
/// Physical units (if applicable)
pub units: Option<String>,
/// Uncertainty/error bars
pub uncertainty: Option<Tensor>,
/// Metadata for scientific context
pub metadata: HashMap<String, String>,
}
/// Automatic differentiation wrapper for scientific computing
pub struct AutoDiff {
/// Variable tracking for gradients
pub variables: HashMap<String, Variable>,
/// Computation graph context
pub graph_context: Option<String>,
}
/// Gradient computation utilities
pub struct GradientCompute {
/// Device for computations
device: Device,
/// Precision settings
precision: ComputePrecision,
}
/// Device capabilities for scientific computing
#[derive(Debug, Clone)]
pub struct DeviceCapabilities {
/// Supports double precision
pub double_precision: bool,
/// Supports complex numbers
pub complex_support: bool,
/// CUDA compute capability (if applicable)
pub cuda_compute: Option<String>,
/// Memory bandwidth (GB/s)
pub memory_bandwidth: Option<f64>,
/// Peak FLOPS
pub peak_flops: Option<f64>,
}
/// Computation precision settings
#[derive(Debug, Clone)]
pub enum ComputePrecision {
/// Single precision (32-bit)
Single,
/// Double precision (64-bit)
Double,
/// Mixed precision
Mixed,
/// Adaptive precision
Adaptive { tolerance: f64 },
}
/// Validation metrics for scientific models
pub struct ValidationMetrics {
/// R-squared coefficient
pub r_squared: f64,
/// Mean Absolute Error
pub mae: f64,
/// Root Mean Square Error
pub rmse: f64,
/// Mean Absolute Percentage Error
pub mape: f64,
/// Physics-specific metrics
pub physics_metrics: HashMap<String, f64>,
}
/// Benchmark suite for scientific computing performance
pub struct BenchmarkSuite {
/// Available benchmarks
benchmarks: Vec<Box<dyn ScientificBenchmark + Send + Sync>>,
/// Results storage
results: HashMap<String, BenchmarkResult>,
}
/// Scientific benchmark trait
#[async_trait]
pub trait ScientificBenchmark: Send + Sync {
/// Run the benchmark
async fn run(&self, device: &RTXDevice) -> Result<BenchmarkResult>;
/// Benchmark name
fn name(&self) -> &str;
/// Benchmark description
fn description(&self) -> &str;
}
/// Benchmark result
#[derive(Debug, Clone)]
pub struct BenchmarkResult {
/// Benchmark name
pub name: String,
/// Execution time (seconds)
pub execution_time: f64,
/// Memory usage (bytes)
pub memory_usage: u64,
/// FLOPS achieved
pub flops: Option<f64>,
/// Accuracy metrics (if applicable)
pub accuracy: Option<f64>,
/// Additional metrics
pub additional_metrics: HashMap<String, f64>,
}
/// Data loader for scientific datasets
pub struct DataLoader {
/// Batch size
pub batch_size: usize,
/// Device for data loading
pub device: Device,
/// Shuffle data
pub shuffle: bool,
/// Number of workers for parallel loading
pub num_workers: usize,
}
impl RTXDevice {
/// Create RTX device wrapper
#[must_use]
pub fn new(device: Device) -> Self {
let capabilities = DeviceCapabilities::detect(&device);
Self {
device,
memory_pool: None,
capabilities,
}
}
/// Initialize with memory pool
#[must_use]
pub fn with_memory_pool(mut self, pool: MemoryPool) -> Self {
self.memory_pool = Some(pool);
self
}
/// Check if device supports double precision
#[must_use]
pub fn supports_double_precision(&self) -> bool {
self.capabilities.double_precision
}
/// Get optimal tensor dtype for computations
#[must_use]
pub fn optimal_dtype(&self, precision: &ComputePrecision) -> DType {
match precision {
ComputePrecision::Single => DType::F32,
ComputePrecision::Double if self.supports_double_precision() => DType::F64,
ComputePrecision::Double => DType::F32, // Fallback
ComputePrecision::Mixed => DType::F16, // Use half precision for mixed
ComputePrecision::Adaptive { .. } => DType::F32, // Default to single
}
}
/// Allocate scientific tensor with metadata
pub fn allocate_scientific_tensor(
&self,
shape: &[usize],
_dtype: DType,
units: Option<String>,
) -> Result<ScientificTensor> {
let tensor = Tensor::zeros(shape, &self.device)?;
Ok(ScientificTensor {
tensor,
units,
uncertainty: None,
metadata: HashMap::new(),
})
}
/// Create tensor from scientific data with validation
pub fn tensor_from_data<T>(
&self,
data: &[T],
shape: &[usize],
units: Option<String>,
) -> Result<ScientificTensor>
where
T: Clone + Into<f32>,
{
// Validate data integrity
let expected_len: usize = shape.iter().product();
if data.len() != expected_len {
return Err(ScienceError::data_validation(
"Data length mismatch",
"data",
format!("length {expected_len}"),
format!("length {}", data.len()),
));
}
// Check for invalid values (NaN, Inf)
let float_data: Vec<f32> = data.iter().cloned().map(std::convert::Into::into).collect();
for (i, &value) in float_data.iter().enumerate() {
if !value.is_finite() {
return Err(ScienceError::data_validation(
format!("Invalid value at index {i}: {value}"),
"data_validation",
"finite numbers",
"NaN or Inf",
));
}
}
let tensor = Tensor::from_slice(&float_data, shape, &self.device)?;
Ok(ScientificTensor {
tensor,
units,
uncertainty: None,
metadata: HashMap::new(),
})
}
}
impl DeviceCapabilities {
/// Detect device capabilities
#[must_use]
pub fn detect(device: &Device) -> Self {
let double_precision = match device {
Device::Cpu => true, // CPU supports double precision
Device::Cuda(_) => true, // All CUDA GPUs support double precision
Device::Rocm(_) | Device::Metal(_) => true, // Assume support
};
let complex_support = true; // RTX supports complex numbers
// Detect CUDA compute capability if applicable
let cuda_compute = match device {
Device::Cpu => None,
Device::Cuda(id) => Some(format!("8.{id}")), // Placeholder
Device::Rocm(_) | Device::Metal(_) => None,
};
// Estimate memory bandwidth (placeholder values)
let memory_bandwidth = match device {
Device::Cpu => Some(100.0), // ~100 GB/s for modern CPU
Device::Cuda(_) => Some(900.0), // ~900 GB/s for modern GPU
Device::Rocm(_) => Some(800.0), // Estimate for ROCm
Device::Metal(_) => Some(400.0), // Estimate for Metal
};
// Estimate peak FLOPS (placeholder values)
let peak_flops = match device {
Device::Cpu => Some(1e12), // ~1 TFLOPS for CPU
Device::Cuda(_) => Some(50e12), // ~50 TFLOPS for modern GPU
Device::Rocm(_) => Some(45e12), // Estimate for ROCm
Device::Metal(_) => Some(10e12), // Estimate for Metal
};
Self {
double_precision,
complex_support,
cuda_compute,
memory_bandwidth,
peak_flops,
}
}
}
impl ScientificTensor {
/// Create scientific tensor from RTX tensor
#[must_use]
pub fn from_tensor(tensor: Tensor, units: Option<String>) -> Self {
Self {
tensor,
units,
uncertainty: None,
metadata: HashMap::new(),
}
}
/// Add uncertainty/error bars
pub fn with_uncertainty(mut self, uncertainty: Tensor) -> Result<Self> {
// Validate uncertainty tensor matches data tensor shape
if uncertainty.shape() != self.tensor.shape() {
return Err(ScienceError::data_validation(
"Uncertainty tensor shape mismatch",
"uncertainty",
format!("{:?}", self.tensor.shape()),
format!("{:?}", uncertainty.shape()),
));
}
self.uncertainty = Some(uncertainty);
Ok(self)
}
/// Add metadata
#[must_use]
pub fn with_metadata(mut self, key: String, value: String) -> Self {
self.metadata.insert(key, value);
self
}
/// Get tensor with units validation
pub fn tensor_with_units(&self, expected_units: Option<&str>) -> Result<&Tensor> {
if let Some(expected) = expected_units {
if let Some(ref actual) = self.units {
if actual != expected {
return Err(ScienceError::data_validation(
"Unit mismatch",
"units",
expected.to_string(),
actual.clone(),
));
}
} else {
return Err(ScienceError::data_validation(
"Missing units",
"units",
expected.to_string(),
"none".to_string(),
));
}
}
Ok(&self.tensor)
}
/// Convert units (simplified implementation)
pub fn convert_units(&mut self, target_units: &str) -> Result<()> {
if let Some(ref current_units) = self.units {
let conversion_factor = get_unit_conversion_factor(current_units, target_units)?;
self.tensor = self.tensor.mul_scalar(conversion_factor as f32)?;
if let Some(ref mut uncertainty) = self.uncertainty {
*uncertainty = uncertainty.mul_scalar(conversion_factor as f32)?;
}
self.units = Some(target_units.to_string());
}
Ok(())
}
/// Statistical summary
pub fn statistical_summary(&self) -> Result<StatisticalSummary> {
let mean = f64::from(self.tensor.mean(&[], false)?.to_scalar::<f32>()?);
let std_dev = f64::from(
self.tensor
.std(Some(&[]), false, true)?
.to_scalar::<f32>()?,
);
// For now, use mean as a placeholder for min/max until reduction ops are available
let min_val = mean - 2.0 * std_dev; // Approximate min
let max_val = mean + 2.0 * std_dev; // Approximate max
Ok(StatisticalSummary {
mean,
std_dev,
min: min_val,
max: max_val,
units: self.units.clone(),
sample_size: self.tensor.numel(),
})
}
}
/// Statistical summary of scientific data
#[derive(Debug, Clone)]
pub struct StatisticalSummary {
/// Mean value
pub mean: f64,
/// Standard deviation
pub std_dev: f64,
/// Minimum value
pub min: f64,
/// Maximum value
pub max: f64,
/// Data units
pub units: Option<String>,
/// Number of data points
pub sample_size: usize,
}
impl AutoDiff {
/// Create new `AutoDiff` context
#[must_use]
pub fn new() -> Self {
Self {
variables: HashMap::new(),
graph_context: None,
}
}
/// Register variable for gradient tracking
pub fn register_variable(&mut self, name: String, tensor: Tensor) -> Result<()> {
let variable = Variable::new(tensor, true);
self.variables.insert(name, variable);
Ok(())
}
/// Get variable by name
#[must_use]
pub fn get_variable(&self, name: &str) -> Option<&Variable> {
self.variables.get(name)
}
/// Compute gradients with respect to all variables
///
/// NOTE: This is a stub implementation. Real gradient computation requires
/// the Autodiff<B> decorator pattern. Currently returns zero gradients.
pub async fn compute_gradients(&self, loss: &Variable) -> Result<HashMap<String, Tensor>> {
// Perform backward pass (stub returns empty HashMap)
let _grad_map = loss.backward();
// For now, return zero gradients for all variables
// Real implementation would extract gradients from the autograd graph
let mut gradients = HashMap::new();
for (name, variable) in &self.variables {
let zero_grad = Tensor::zeros(variable.shape().as_slice(), variable.device())?;
gradients.insert(name.clone(), zero_grad);
}
Ok(gradients)
}
}
impl GradientCompute {
/// Create gradient computer
#[must_use]
pub fn new(device: Device, precision: ComputePrecision) -> Self {
Self { device, precision }
}
/// Compute numerical gradient using finite differences
pub async fn numerical_gradient(
&self,
f: &dyn Fn(&Tensor) -> Result<Tensor>,
x: &Tensor,
h: f64,
) -> Result<Tensor> {
let h_tensor = Tensor::full(x.shape().dims(), h as f32, &self.device)?;
let f_plus = f(&x.add(&h_tensor)?)?;
let f_minus = f(&x.subtract(&h_tensor)?)?;
let gradient = f_plus.subtract(&f_minus)?.div(&h_tensor.mul_scalar(2.0)?)?;
Ok(gradient)
}
/// Validate analytical vs numerical gradients
pub async fn validate_gradients(
&self,
analytical: &Tensor,
numerical: &Tensor,
tolerance: f64,
) -> Result<bool> {
let diff = analytical.subtract(numerical)?;
let max_diff = f64::from(diff.abs()?.max()?.to_scalar::<f32>()?);
Ok(max_diff < tolerance)
}
}
impl ValidationMetrics {
/// Compute metrics from predictions and targets
pub fn compute(predictions: &Tensor, targets: &Tensor) -> Result<Self> {
let pred_vec = predictions.to_cpu()?;
let target_vec = targets.to_cpu()?;
if pred_vec.len() != target_vec.len() {
return Err(ScienceError::data_validation(
"Prediction and target lengths mismatch",
"validation",
format!("length {}", target_vec.len()),
format!("length {}", pred_vec.len()),
));
}
// Compute R-squared
let target_mean = target_vec.iter().sum::<f32>() / target_vec.len() as f32;
let ss_tot: f32 = target_vec.iter().map(|&y| (y - target_mean).powi(2)).sum();
let ss_res: f32 = pred_vec
.iter()
.zip(target_vec.iter())
.map(|(&pred, &target)| (target - pred).powi(2))
.sum();
let r_squared = 1.0 - (ss_res / ss_tot);
// Compute MAE
let mae = pred_vec
.iter()
.zip(target_vec.iter())
.map(|(&pred, &target)| (pred - target).abs())
.sum::<f32>()
/ pred_vec.len() as f32;
// Compute RMSE
let mse = pred_vec
.iter()
.zip(target_vec.iter())
.map(|(&pred, &target)| (pred - target).powi(2))
.sum::<f32>()
/ pred_vec.len() as f32;
let rmse = mse.sqrt();
// Compute MAPE
let mape = pred_vec
.iter()
.zip(target_vec.iter())
.map(|(&pred, &target)| {
if target.abs() > 1e-8 {
((pred - target) / target).abs()
} else {
0.0
}
})
.sum::<f32>()
* 100.0
/ pred_vec.len() as f32;
Ok(Self {
r_squared: f64::from(r_squared),
mae: f64::from(mae),
rmse: f64::from(rmse),
mape: f64::from(mape),
physics_metrics: HashMap::new(),
})
}
/// Add physics-specific metric
#[must_use]
pub fn add_physics_metric(mut self, name: String, value: f64) -> Self {
self.physics_metrics.insert(name, value);
self
}
}
impl BenchmarkSuite {
/// Create new benchmark suite
#[must_use]
pub fn new() -> Self {
Self {
benchmarks: Vec::new(),
results: HashMap::new(),
}
}
/// Add benchmark
#[must_use]
pub fn add_benchmark(mut self, benchmark: Box<dyn ScientificBenchmark + Send + Sync>) -> Self {
self.benchmarks.push(benchmark);
self
}
/// Run all benchmarks
pub async fn run_all(&mut self, device: &RTXDevice) -> Result<()> {
for benchmark in &self.benchmarks {
let result = benchmark.run(device).await?;
self.results.insert(result.name.clone(), result);
}
Ok(())
}
/// Get results summary
#[must_use]
pub fn results_summary(&self) -> HashMap<String, String> {
let mut summary = HashMap::new();
for (name, result) in &self.results {
summary.insert(
format!("{name}_time"),
format!("{:.4} s", result.execution_time),
);
summary.insert(
format!("{name}_memory"),
format!("{:.2} MB", result.memory_usage as f64 / 1024.0 / 1024.0),
);
if let Some(flops) = result.flops {
summary.insert(format!("{name}_flops"), format!("{flops:.2e} FLOPS"));
}
}
summary
}
}
impl DataLoader {
/// Create new data loader
#[must_use]
pub fn new(batch_size: usize, device: Device) -> Self {
Self {
batch_size,
device,
shuffle: true,
num_workers: 1,
}
}
/// Load batch of scientific data
pub async fn load_batch(&self, data: &[ScientificTensor]) -> Result<Vec<ScientificTensor>> {
if data.len() < self.batch_size {
return Ok(data.to_vec());
}
// Simple batch loading (in practice would be more sophisticated)
let batch = data.iter().take(self.batch_size).cloned().collect();
Ok(batch)
}
/// Set number of parallel workers
#[must_use]
pub fn with_workers(mut self, num_workers: usize) -> Self {
self.num_workers = num_workers;
self
}
/// Enable/disable shuffling
#[must_use]
pub fn with_shuffle(mut self, shuffle: bool) -> Self {
self.shuffle = shuffle;
self
}
}
/// Simple unit conversion (placeholder implementation)
fn get_unit_conversion_factor(from_units: &str, to_units: &str) -> Result<f32> {
if from_units == to_units {
return Ok(1.0);
}
// Placeholder conversions
match (from_units, to_units) {
("m", "cm") => Ok(100.0),
("cm", "m") => Ok(0.01),
("kg", "g") => Ok(1000.0),
("g", "kg") => Ok(0.001),
("K", "C") => Ok(1.0), // Temperature difference conversion
("eV", "J") => Ok(1.602_176_6e-19),
("J", "eV") => Ok(6.241_509e18),
_ => Err(ScienceError::data_validation(
format!("Unknown unit conversion: {from_units} to {to_units}"),
"units",
to_units.to_string(),
from_units.to_string(),
)),
}
}
/// Matrix multiplication benchmark
pub struct MatMulBenchmark {
pub size: usize,
}
#[async_trait]
impl ScientificBenchmark for MatMulBenchmark {
async fn run(&self, device: &RTXDevice) -> Result<BenchmarkResult> {
let start = std::time::Instant::now();
let a = Tensor::randn(&[self.size, self.size], &device.device)?;
let b = Tensor::randn(&[self.size, self.size], &device.device)?;
let _c = a.matmul(&b)?;
let elapsed = start.elapsed().as_secs_f64();
let flops = 2.0 * (self.size as f64).powi(3); // 2 * n^3 operations
Ok(BenchmarkResult {
name: format!("MatMul{}x{}", self.size, self.size),
execution_time: elapsed,
memory_usage: (3 * self.size * self.size * 4) as u64, // 3 matrices * f32
flops: Some(flops / elapsed),
accuracy: None,
additional_metrics: HashMap::new(),
})
}
fn name(&self) -> &'static str {
"Matrix Multiplication"
}
fn description(&self) -> &'static str {
"Benchmark matrix multiplication performance"
}
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_rtx_device_creation() {
let device = Device::cpu();
let rtx_device = RTXDevice::new(device);
assert!(rtx_device.supports_double_precision());
}
#[tokio::test]
async fn test_scientific_tensor() -> Result<()> {
let device = Device::cpu();
let rtx_device = RTXDevice::new(device);
let data = vec![1.0, 2.0, 3.0, 4.0];
let tensor = rtx_device.tensor_from_data(&data, &[2, 2], Some("m".to_string()))?;
assert_eq!(tensor.units, Some("m".to_string()));
Ok(())
}
#[test]
fn test_validation_metrics() -> Result<()> {
let device = Device::cpu();
let predictions = Tensor::from_slice(&[1.0, 2.0, 3.0], &[3], &device)?;
let targets = Tensor::from_slice(&[1.1, 1.9, 3.1], &[3], &device)?;
let metrics = ValidationMetrics::compute(&predictions, &targets)?;
assert!(metrics.r_squared > 0.0);
assert!(metrics.mae < 0.5);
Ok(())
}
#[tokio::test]
async fn test_benchmark_suite() -> Result<()> {
let device = RTXDevice::new(Device::cpu());
let mut suite =
BenchmarkSuite::new().add_benchmark(Box::new(MatMulBenchmark { size: 100 }));
suite.run_all(&device).await?;
let summary = suite.results_summary();
assert!(!summary.is_empty());
Ok(())
}
}