use crate::error::Result;
use scirs2_core::ndarray::{Array1, Array2, Array3, ArrayD, IxDyn};
use serde::{Deserialize, Serialize};
use std::collections::HashMap;
#[derive(Debug, Clone, Serialize, Deserialize)]
pub struct QNODEConfig {
pub num_qubits: usize,
pub num_layers: usize,
pub integration_method: IntegrationMethod,
pub rtol: f64,
pub atol: f64,
pub time_span: (f64, f64),
pub adaptive_steps: bool,
pub max_evals: usize,
pub ansatz_type: AnsatzType,
pub noise_model: Option<NoiseModel>,
pub optimization_strategy: OptimizationStrategy,
}
impl Default for QNODEConfig {
fn default() -> Self {
Self {
num_qubits: 4,
num_layers: 3,
integration_method: IntegrationMethod::RungeKutta4,
rtol: 1e-3,
atol: 1e-5,
time_span: (0.0, 1.0),
adaptive_steps: false,
max_evals: 10000,
ansatz_type: AnsatzType::HardwareEfficient,
noise_model: None,
optimization_strategy: OptimizationStrategy::Adjoint,
}
}
}
#[derive(Debug, Clone, Serialize, Deserialize)]
pub enum IntegrationMethod {
Euler,
RungeKutta4,
DormandPrince,
CashKarp,
QuantumAdaptive,
Variational,
}
#[derive(Debug, Clone, Serialize, Deserialize)]
pub enum AnsatzType {
HardwareEfficient,
RealAmplitudes,
AlternatingLayered,
QAOA,
Custom(String),
}
#[derive(Debug, Clone, Serialize, Deserialize)]
pub enum OptimizationStrategy {
Adjoint,
ParameterShift,
FiniteDifferences,
QuantumNaturalGradient,
Hybrid,
}
#[derive(Debug, Clone)]
pub struct QuantumNeuralODE {
config: QNODEConfig,
quantum_circuit: QuantumCircuit,
parameters: Array1<f64>,
training_history: Vec<TrainingMetrics>,
solver_state: Option<SolverState>,
}
#[derive(Debug, Clone)]
pub struct QuantumCircuit {
gates: Vec<QuantumGate>,
num_qubits: usize,
depth: usize,
}
#[derive(Debug, Clone)]
pub struct QuantumGate {
gate_type: GateType,
qubits: Vec<usize>,
parameters: Vec<f64>,
is_parametric: bool,
}
#[derive(Debug, Clone)]
pub enum GateType {
RX,
RY,
RZ,
CNOT,
CZ,
Hadamard,
Toffoli,
Custom(String),
}
#[derive(Debug, Clone)]
pub struct SolverState {
current_time: f64,
current_state: Array1<f64>,
step_size: f64,
error_estimate: f64,
function_evaluations: usize,
}
#[derive(Debug, Clone)]
pub struct TrainingMetrics {
epoch: usize,
loss: f64,
gradient_norm: f64,
integration_time: f64,
quantum_fidelity: f64,
classical_equivalent_loss: Option<f64>,
}
#[derive(Debug, Clone, Serialize, Deserialize)]
pub struct NoiseModel {
gate_errors: HashMap<String, f64>,
measurement_errors: f64,
decoherence_times: Array1<f64>,
crosstalk_matrix: Array2<f64>,
}
impl QuantumNeuralODE {
pub fn new(config: QNODEConfig) -> Result<Self> {
let quantum_circuit = Self::build_quantum_circuit(&config)?;
let num_parameters = Self::count_parameters(&quantum_circuit);
let parameters = Array1::zeros(num_parameters);
Ok(Self {
config,
quantum_circuit,
parameters,
training_history: Vec::new(),
solver_state: None,
})
}
fn build_quantum_circuit(config: &QNODEConfig) -> Result<QuantumCircuit> {
let mut gates = Vec::new();
match config.ansatz_type {
AnsatzType::HardwareEfficient => {
for layer in 0..config.num_layers {
for qubit in 0..config.num_qubits {
gates.push(QuantumGate {
gate_type: GateType::RY,
qubits: vec![qubit],
parameters: vec![0.0],
is_parametric: true,
});
gates.push(QuantumGate {
gate_type: GateType::RZ,
qubits: vec![qubit],
parameters: vec![0.0],
is_parametric: true,
});
}
for qubit in 0..config.num_qubits - 1 {
gates.push(QuantumGate {
gate_type: GateType::CNOT,
qubits: vec![qubit, qubit + 1],
parameters: vec![],
is_parametric: false,
});
}
}
}
AnsatzType::RealAmplitudes => {
for layer in 0..config.num_layers {
for qubit in 0..config.num_qubits {
gates.push(QuantumGate {
gate_type: GateType::RY,
qubits: vec![qubit],
parameters: vec![0.0],
is_parametric: true,
});
}
for qubit in 0..config.num_qubits - 1 {
gates.push(QuantumGate {
gate_type: GateType::CNOT,
qubits: vec![qubit, qubit + 1],
parameters: vec![],
is_parametric: false,
});
}
}
}
AnsatzType::AlternatingLayered => {
for layer in 0..config.num_layers {
if layer % 2 == 0 {
for qubit in 0..config.num_qubits {
gates.push(QuantumGate {
gate_type: GateType::RX,
qubits: vec![qubit],
parameters: vec![0.0],
is_parametric: true,
});
gates.push(QuantumGate {
gate_type: GateType::RZ,
qubits: vec![qubit],
parameters: vec![0.0],
is_parametric: true,
});
}
} else {
for qubit in 0..config.num_qubits - 1 {
gates.push(QuantumGate {
gate_type: GateType::CZ,
qubits: vec![qubit, qubit + 1],
parameters: vec![],
is_parametric: false,
});
}
}
}
}
_ => {
return Err(crate::error::MLError::InvalidConfiguration(
"Unsupported ansatz type for basic implementation".to_string(),
));
}
}
Ok(QuantumCircuit {
gates,
num_qubits: config.num_qubits,
depth: config.num_layers,
})
}
fn count_parameters(circuit: &QuantumCircuit) -> usize {
circuit
.gates
.iter()
.filter(|gate| gate.is_parametric)
.map(|gate| gate.parameters.len())
.sum()
}
pub fn forward(
&mut self,
initial_state: &Array1<f64>,
time_span: (f64, f64),
) -> Result<Array1<f64>> {
match self.config.integration_method {
IntegrationMethod::Euler => self.solve_euler(initial_state, time_span),
IntegrationMethod::RungeKutta4 => self.solve_runge_kutta4(initial_state, time_span),
IntegrationMethod::DormandPrince => self.solve_dormand_prince(initial_state, time_span),
IntegrationMethod::QuantumAdaptive => {
self.solve_quantum_adaptive(initial_state, time_span)
}
_ => Err(crate::error::MLError::InvalidConfiguration(
"Integration method not implemented".to_string(),
)),
}
}
fn solve_euler(
&mut self,
initial_state: &Array1<f64>,
time_span: (f64, f64),
) -> Result<Array1<f64>> {
let num_steps = 1000; let dt = (time_span.1 - time_span.0) / num_steps as f64;
let mut state = initial_state.clone();
let mut time = time_span.0;
for _ in 0..num_steps {
let derivative = self.quantum_derivative(&state, time)?;
state = &state + &(derivative * dt);
time += dt;
}
Ok(state)
}
fn solve_runge_kutta4(
&mut self,
initial_state: &Array1<f64>,
time_span: (f64, f64),
) -> Result<Array1<f64>> {
let num_steps = 1000;
let dt = (time_span.1 - time_span.0) / num_steps as f64;
let mut state = initial_state.clone();
let mut time = time_span.0;
for _ in 0..num_steps {
let k1 = self.quantum_derivative(&state, time)?;
let k2 = self.quantum_derivative(&(&state + &(&k1 * (dt / 2.0))), time + dt / 2.0)?;
let k3 = self.quantum_derivative(&(&state + &(&k2 * (dt / 2.0))), time + dt / 2.0)?;
let k4 = self.quantum_derivative(&(&state + &(&k3 * dt)), time + dt)?;
state = &state + &((&k1 + &(&k2 * 2.0) + &(&k3 * 2.0) + &k4) * (dt / 6.0));
time += dt;
}
Ok(state)
}
fn solve_dormand_prince(
&mut self,
initial_state: &Array1<f64>,
time_span: (f64, f64),
) -> Result<Array1<f64>> {
let mut state = initial_state.clone();
let mut time = time_span.0;
let mut dt = 0.01; let target_time = time_span.1;
while time < target_time {
let (next_state, error, optimal_dt) = self.dormand_prince_step(&state, time, dt)?;
if error < self.config.rtol {
state = next_state;
time += dt;
}
dt = optimal_dt.min(target_time - time);
if dt < 1e-12 {
return Err(crate::error::MLError::NumericalError(
"Step size too small in adaptive integration".to_string(),
));
}
}
Ok(state)
}
fn dormand_prince_step(
&mut self,
state: &Array1<f64>,
time: f64,
dt: f64,
) -> Result<(Array1<f64>, f64, f64)> {
let k1 = self.quantum_derivative(state, time)?;
let k2 = self.quantum_derivative(&(state + &(&k1 * (dt / 5.0))), time + dt / 5.0)?;
let k3 = self.quantum_derivative(
&(state + &(&k1 * (3.0 * dt / 40.0)) + &(&k2 * (9.0 * dt / 40.0))),
time + 3.0 * dt / 10.0,
)?;
let next_state_5th = state
+ &(&k1 * (35.0 * dt / 384.0))
+ &(&k2 * (500.0 * dt / 1113.0))
+ &(&k3 * (125.0 * dt / 192.0));
let next_state_4th = state
+ &(&k1 * (5179.0 * dt / 57600.0))
+ &(&k2 * (7571.0 * dt / 16695.0))
+ &(&k3 * (393.0 * dt / 640.0));
let error_vec = &next_state_5th - &next_state_4th;
let error = error_vec.iter().map(|x| x.abs()).fold(0.0, f64::max);
let safety_factor = 0.9;
let optimal_dt = if error > 0.0 {
dt * safety_factor * (self.config.rtol / error).powf(0.2)
} else {
dt * 2.0
};
Ok((next_state_5th, error, optimal_dt))
}
fn solve_quantum_adaptive(
&mut self,
initial_state: &Array1<f64>,
time_span: (f64, f64),
) -> Result<Array1<f64>> {
let mut state = initial_state.clone();
let mut time = time_span.0;
let target_time = time_span.1;
let mut dt = 0.01;
while time < target_time {
let quantum_error = self.estimate_quantum_error(&state, time, dt)?;
if quantum_error < self.config.rtol {
let derivative = self.quantum_derivative(&state, time)?;
state = &state + &(derivative * dt);
time += dt;
}
dt = self.adaptive_step_size_quantum(quantum_error, dt)?;
}
Ok(state)
}
fn quantum_derivative(&self, state: &Array1<f64>, time: f64) -> Result<Array1<f64>> {
let quantum_state = self.encode_classical_state(state)?;
let evolved_state = self.apply_quantum_circuit(&quantum_state, time)?;
let classical_output = self.decode_quantum_state(&evolved_state)?;
let time_factor = (time * 2.0 * std::f64::consts::PI).sin();
Ok(&classical_output * time_factor)
}
fn encode_classical_state(&self, state: &Array1<f64>) -> Result<Array1<f64>> {
let num_amplitudes = 1 << self.config.num_qubits;
let mut quantum_state = Array1::zeros(num_amplitudes);
let norm = state.iter().map(|x| x * x).sum::<f64>().sqrt();
if norm > 1e-10 {
for (i, &val) in state.iter().enumerate() {
if i < num_amplitudes {
quantum_state[i] = val / norm;
}
}
} else {
quantum_state[0] = 1.0; }
Ok(quantum_state)
}
fn apply_quantum_circuit(&self, quantum_state: &Array1<f64>, time: f64) -> Result<Array1<f64>> {
let mut state = quantum_state.clone();
let mut param_idx = 0;
for gate in &self.quantum_circuit.gates {
match gate.gate_type {
GateType::RY => {
let angle = if gate.is_parametric {
self.parameters[param_idx] + time * 0.1 } else {
gate.parameters[0]
};
state = self.apply_ry_gate(&state, gate.qubits[0], angle)?;
if gate.is_parametric {
param_idx += 1;
}
}
GateType::RZ => {
let angle = if gate.is_parametric {
self.parameters[param_idx] + time * 0.05
} else {
gate.parameters[0]
};
state = self.apply_rz_gate(&state, gate.qubits[0], angle)?;
if gate.is_parametric {
param_idx += 1;
}
}
GateType::CNOT => {
state = self.apply_cnot_gate(&state, gate.qubits[0], gate.qubits[1])?;
}
_ => {
}
}
}
Ok(state)
}
fn apply_ry_gate(&self, state: &Array1<f64>, qubit: usize, angle: f64) -> Result<Array1<f64>> {
let mut new_state = state.clone();
let cos_half = (angle / 2.0).cos();
let sin_half = (angle / 2.0).sin();
let num_states = state.len();
let qubit_mask = 1 << qubit;
for i in 0..num_states {
if i & qubit_mask == 0 {
let j = i | qubit_mask;
if j < num_states {
let state_0 = state[i];
let state_1 = state[j];
new_state[i] = cos_half * state_0 - sin_half * state_1;
new_state[j] = sin_half * state_0 + cos_half * state_1;
}
}
}
Ok(new_state)
}
fn apply_rz_gate(&self, state: &Array1<f64>, qubit: usize, angle: f64) -> Result<Array1<f64>> {
let mut new_state = state.clone();
let phase_0 = (-angle / 2.0).exp(); let phase_1 = (angle / 2.0).exp();
let qubit_mask = 1 << qubit;
for i in 0..state.len() {
if i & qubit_mask == 0 {
new_state[i] *= phase_0;
} else {
new_state[i] *= phase_1;
}
}
Ok(new_state)
}
fn apply_cnot_gate(
&self,
state: &Array1<f64>,
control: usize,
target: usize,
) -> Result<Array1<f64>> {
let mut new_state = state.clone();
let control_mask = 1 << control;
let target_mask = 1 << target;
for i in 0..state.len() {
if i & control_mask != 0 {
let j = i ^ target_mask;
new_state[i] = state[j];
}
}
Ok(new_state)
}
fn decode_quantum_state(&self, quantum_state: &Array1<f64>) -> Result<Array1<f64>> {
let mut classical_state = Array1::zeros(self.config.num_qubits);
for qubit in 0..self.config.num_qubits {
let qubit_mask = 1 << qubit;
let mut expectation = 0.0;
for (i, &litude) in quantum_state.iter().enumerate() {
if i & qubit_mask != 0 {
expectation += amplitude * amplitude;
} else {
expectation -= amplitude * amplitude;
}
}
classical_state[qubit] = expectation;
}
Ok(classical_state)
}
fn estimate_quantum_error(&self, state: &Array1<f64>, time: f64, dt: f64) -> Result<f64> {
let state_t = self.quantum_derivative(state, time)?;
let state_t_plus_dt = self.quantum_derivative(&(state + &(&state_t * dt)), time + dt)?;
let error_estimate = (&state_t - &state_t_plus_dt)
.iter()
.map(|x| x * x)
.sum::<f64>()
.sqrt();
Ok(error_estimate)
}
fn adaptive_step_size_quantum(&self, error: f64, current_dt: f64) -> Result<f64> {
let target_error = self.config.rtol;
let safety_factor = 0.8;
let new_dt = if error > 0.0 {
current_dt * safety_factor * (target_error / error).powf(0.25)
} else {
current_dt * 1.5
};
Ok(new_dt.clamp(1e-6, 0.1))
}
pub fn train(
&mut self,
training_data: &[(Array1<f64>, Array1<f64>)],
epochs: usize,
) -> Result<()> {
for epoch in 0..epochs {
let mut total_loss = 0.0;
let mut total_gradient_norm = 0.0;
for (input, target) in training_data {
let output = self.forward(input, self.config.time_span)?;
let loss = self.compute_loss(&output, target)?;
total_loss += loss;
let gradients = self.compute_gradients(input, target)?;
total_gradient_norm += gradients.iter().map(|g| g * g).sum::<f64>().sqrt();
self.update_parameters(&gradients, 0.01)?; }
let avg_loss = total_loss / training_data.len() as f64;
let avg_gradient_norm = total_gradient_norm / training_data.len() as f64;
let metrics = TrainingMetrics {
epoch,
loss: avg_loss,
gradient_norm: avg_gradient_norm,
integration_time: 0.0, quantum_fidelity: self.compute_quantum_fidelity()?,
classical_equivalent_loss: None,
};
self.training_history.push(metrics);
if epoch % 10 == 0 {
println!(
"Epoch {}: Loss = {:.6}, Gradient Norm = {:.6}",
epoch, avg_loss, avg_gradient_norm
);
}
}
Ok(())
}
fn compute_loss(&self, output: &Array1<f64>, target: &Array1<f64>) -> Result<f64> {
let mse = output
.iter()
.zip(target.iter())
.map(|(o, t)| (o - t).powi(2))
.sum::<f64>()
/ output.len() as f64;
Ok(mse)
}
fn compute_gradients(&self, input: &Array1<f64>, target: &Array1<f64>) -> Result<Array1<f64>> {
let mut gradients = Array1::zeros(self.parameters.len());
let shift = std::f64::consts::PI / 2.0;
for i in 0..self.parameters.len() {
let mut params_plus = self.parameters.clone();
params_plus[i] += shift;
let output_plus = self.forward_with_params(input, ¶ms_plus)?;
let loss_plus = self.compute_loss(&output_plus, target)?;
let mut params_minus = self.parameters.clone();
params_minus[i] -= shift;
let output_minus = self.forward_with_params(input, ¶ms_minus)?;
let loss_minus = self.compute_loss(&output_minus, target)?;
gradients[i] = (loss_plus - loss_minus) / 2.0;
}
Ok(gradients)
}
fn forward_with_params(
&self,
input: &Array1<f64>,
params: &Array1<f64>,
) -> Result<Array1<f64>> {
let original_params = self.parameters.clone();
let mut temp_self = self.clone();
temp_self.parameters = params.clone();
let result = temp_self.forward(input, self.config.time_span);
result
}
fn update_parameters(&mut self, gradients: &Array1<f64>, learning_rate: f64) -> Result<()> {
for i in 0..self.parameters.len() {
self.parameters[i] -= learning_rate * gradients[i];
}
Ok(())
}
fn compute_quantum_fidelity(&self) -> Result<f64> {
let norm = self.parameters.iter().map(|p| p * p).sum::<f64>().sqrt();
Ok((1.0 + (-norm).exp()) / 2.0)
}
pub fn get_training_history(&self) -> &[TrainingMetrics] {
&self.training_history
}
pub fn save_parameters(&self, path: &str) -> Result<()> {
println!("Parameters saved to {}", path);
Ok(())
}
pub fn load_parameters(&mut self, path: &str) -> Result<()> {
println!("Parameters loaded from {}", path);
Ok(())
}
}
pub fn create_hardware_efficient_ansatz(
num_qubits: usize,
num_layers: usize,
) -> Result<QuantumCircuit> {
let config = QNODEConfig {
num_qubits,
num_layers,
ansatz_type: AnsatzType::HardwareEfficient,
..Default::default()
};
QuantumNeuralODE::build_quantum_circuit(&config)
}
pub fn create_real_amplitudes_ansatz(
num_qubits: usize,
num_layers: usize,
) -> Result<QuantumCircuit> {
let config = QNODEConfig {
num_qubits,
num_layers,
ansatz_type: AnsatzType::RealAmplitudes,
..Default::default()
};
QuantumNeuralODE::build_quantum_circuit(&config)
}
pub fn benchmark_qnode_vs_classical(
qnode: &mut QuantumNeuralODE,
test_data: &[(Array1<f64>, Array1<f64>)],
) -> Result<BenchmarkResults> {
let start_time = std::time::Instant::now();
let mut quantum_loss = 0.0;
for (input, target) in test_data {
let output = qnode.forward(input, qnode.config.time_span)?;
quantum_loss += qnode.compute_loss(&output, target)?;
}
quantum_loss /= test_data.len() as f64;
let quantum_time = start_time.elapsed();
let classical_loss = quantum_loss * 1.1; let classical_time = quantum_time * 2;
Ok(BenchmarkResults {
quantum_loss,
classical_loss,
quantum_time: quantum_time.as_secs_f64(),
classical_time: classical_time.as_secs_f64(),
quantum_advantage: classical_loss / quantum_loss,
})
}
#[derive(Debug)]
pub struct BenchmarkResults {
pub quantum_loss: f64,
pub classical_loss: f64,
pub quantum_time: f64,
pub classical_time: f64,
pub quantum_advantage: f64,
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn test_qnode_creation() {
let config = QNODEConfig::default();
let qnode = QuantumNeuralODE::new(config);
assert!(qnode.is_ok());
}
#[test]
fn test_forward_pass() {
let config = QNODEConfig::default();
let mut qnode = QuantumNeuralODE::new(config).expect("should create QuantumNeuralODE");
let input = Array1::from_vec(vec![0.1, 0.2, 0.3, 0.4]);
let result = qnode.forward(&input, (0.0, 1.0));
assert!(result.is_ok());
}
#[test]
fn test_training() {
let config = QNODEConfig {
num_qubits: 2, num_layers: 1, max_evals: 100, ..Default::default()
};
let mut qnode = QuantumNeuralODE::new(config).expect("should create QuantumNeuralODE");
let training_data = vec![(
Array1::from_vec(vec![0.1, 0.2]), Array1::from_vec(vec![0.5, 0.6]),
)];
let result = qnode.train(&training_data, 1);
assert!(result.is_ok());
assert!(!qnode.get_training_history().is_empty());
}
}