candle-optimisers 0.9.0

/*!

Limited memory Broyden–Fletcher–Goldfarb–Shanno algorithm

A pseudo second order optimiser based on the BFGS method.

Described in [On the limited memory BFGS method for large scale optimization](https://link.springer.com/article/10.1007/BF01589116)

For a history of size $n$, assume we have stored the last $n$ updates in form $s_{k} = x_{k+1} - x_{k}$ and $y_{k} = g_{k+1}-g_{k}$ where $g_{k} = \\nabla f(x_{k})$.
We use a two loop recursion method to compute the direction of descent:

$$
\\begin{aligned}
    &q = g_k\\\\
    &// \\texttt{ Iterate over history from newest to oldest}\\\\
    &\\mathbf{For}\\ i=k-1 \\: \\mathbf{to}\\: k-n \\: \\mathbf{do}\\\\
    &\\hspace{5mm}\\rho_{i} = \\frac{1}{y_{i}^{\\top} s_{i}} \\\\
    &\\hspace{5mm} \\alpha_i = \\rho_i s^\\top_i q\\\\
    &\\hspace{5mm} q = q - \\alpha_i y_i\\\\
    &\\gamma_k = \\frac{s_{k - 1}^{\\top} y_{k - 1}}{y_{k - 1}^{\\top} y_{k - 1}} \\\\
    &q = \\gamma_{k} q\\\\
    &// \\texttt{ Iterate over history from oldest to newest}\\\\
    &\\mathbf{For}\\ i=k-n \\: \\mathbf{to}\\: k-1 \\: \\mathbf{do}\\\\
    &\\hspace{5mm} \\beta_i = \\rho_i y^\\top_i q\\\\
    &\\hspace{5mm} q = q + s_i (\\alpha_i - \\beta_i)\\\\
    &q = -q
\\end{aligned}
$$
*/

//<https://sagecal.sourceforge.net/pytorch/index.html> possible extensions

use crate::{LossOptimizer, Model, ModelOutcome};
use candle_core::Result as CResult;
use candle_core::{Tensor, Var};
use log::info;
use std::collections::VecDeque;
// use candle_nn::optim::Optimizer;

mod strong_wolfe;

/// Line search method
/// Only Strong Wolfe is currently implemented
#[derive(Clone, Copy, Debug, PartialEq, PartialOrd)]
#[non_exhaustive]
pub enum LineSearch {
    /// strong wolfe line search: c1, c2, tolerance
    /// suggested vals for c1 and c2: 1e-4, 0.9, for tolerance 1e-9
    ///
    /// Ensures the Strong Wolfe conditions are met for step size $t$ in direction $\\bm{d}$:
    ///
    /// Armijo rule:
    /// $$ f(x + t \\bm{d}) \\leq f(x) + c_1 t \\bm{d}^T \\nabla f(x)  $$
    ///
    /// and
    ///
    ///  Strong Curvature Condition:
    /// $$ |\\bm{d}^{T} \\nabla f(x + t \\bm{d})| \\leq c_{2} |\\bm{d}^{T} \\nabla f(x)| $$
    StrongWolfe(f64, f64, f64),
}

/// Conditions for terminsation based on gradient
#[derive(Clone, Copy, Debug, PartialEq, PartialOrd)]
#[non_exhaustive]
pub enum GradConv {
    /// convergence based on max abs component of gradient
    MinForce(f64),
    /// convergence based on mean force
    RMSForce(f64),
}

/// Conditions for termination based on step size
#[derive(Clone, Copy, Debug, PartialEq, PartialOrd)]
#[non_exhaustive]
pub enum StepConv {
    /// convergence based on max abs component of step
    MinStep(f64),
    /// convergence based on root mean size of step
    RMSStep(f64),
}

/// Parameters for LBFGS optimiser
#[derive(Clone, Copy, Debug, PartialEq, PartialOrd)]
pub struct ParamsLBFGS {
    /// 'Learning rate': used for initial step size guess
    /// and when no line search is used
    pub lr: f64,
    /// size of history to retain
    pub history_size: usize,
    /// linesearch method to use
    pub line_search: Option<LineSearch>,
    /// convergence criteria for gradient
    pub grad_conv: GradConv,
    /// convergence criteria for step size
    pub step_conv: StepConv,
    /// weight decay
    pub weight_decay: Option<f64>,
}

impl Default for ParamsLBFGS {
    fn default() -> Self {
        Self {
            lr: 1.,
            // max_iter: 20,
            // max_eval: None,
            history_size: 100,
            line_search: None,
            grad_conv: GradConv::MinForce(1e-7),
            step_conv: StepConv::MinStep(1e-9),
            weight_decay: None,
        }
    }
}

/// LBFGS optimiser
///
/// A pseudo second order optimiser based on the BFGS method.
///
/// Described in [On the limited memory BFGS method for large scale optimization](https://link.springer.com/article/10.1007/BF01589116)
///
/// <https://sagecal.sourceforge.net/pytorch/index.html>
#[derive(Debug)]
pub struct Lbfgs<M: Model> {
    vars: Vec<Var>,
    model: M,
    s_hist: VecDeque<(Tensor, Tensor)>,
    last_grad: Option<Var>,
    next_grad: Option<Var>,
    last_step: Option<Var>,
    params: ParamsLBFGS,
    first: bool,
}

impl<M: Model> LossOptimizer<M> for Lbfgs<M> {
    type Config = ParamsLBFGS;

    fn new(vs: Vec<Var>, params: Self::Config, model: M) -> CResult<Self> {
        let hist_size = params.history_size;
        Ok(Lbfgs {
            vars: vs,
            model,
            s_hist: VecDeque::with_capacity(hist_size),
            last_step: None,
            last_grad: None,
            next_grad: None,
            params,
            first: true,
        })
    }

    #[allow(clippy::too_many_lines)]
    fn backward_step(&mut self, loss: &Tensor) -> CResult<ModelOutcome> {
        let mut evals = 1;

        let grad = if let Some(this_grad) = &self.next_grad {
            this_grad.as_tensor().copy()?
        } else {
            flat_grads(&self.vars, loss, self.params.weight_decay)?
        };

        match self.params.grad_conv {
            GradConv::MinForce(tol) => {
                if grad
                    .abs()?
                    .max(0)?
                    .to_dtype(candle_core::DType::F64)?
                    .to_scalar::<f64>()?
                    < tol
                {
                    info!("grad converged");
                    return Ok(ModelOutcome::Converged(loss.clone(), evals));
                }
            }
            GradConv::RMSForce(tol) => {
                if grad
                    .sqr()?
                    .mean_all()?
                    .to_dtype(candle_core::DType::F64)?
                    .to_scalar::<f64>()?
                    .sqrt()
                    < tol
                {
                    info!("grad converged");
                    return Ok(ModelOutcome::Converged(loss.clone(), evals));
                }
            }
        }

        let mut yk = None;

        if let Some(last) = &self.last_grad {
            yk = Some((&grad - last.as_tensor())?);
            last.set(&grad)?;
        } else {
            self.last_grad = Some(Var::from_tensor(&grad)?);
        }

        let q = Var::from_tensor(&grad)?;

        let hist_size = self.s_hist.len();

        if hist_size == self.params.history_size {
            self.s_hist.pop_front();
        }
        if let Some(yk) = yk {
            if let Some(step) = &self.last_step {
                self.s_hist.push_back((step.as_tensor().clone(), yk));
            }
        }

        let gamma = if let Some((s, y)) = self.s_hist.back() {
            let numr = y
                .unsqueeze(0)?
                .matmul(&(s.unsqueeze(1)?))?
                .to_dtype(candle_core::DType::F64)?
                .squeeze(1)?
                .squeeze(0)?
                .to_scalar::<f64>()?;

            let denom = y
                .unsqueeze(0)?
                .matmul(&(y.unsqueeze(1)?))?
                .to_dtype(candle_core::DType::F64)?
                .squeeze(1)?
                .squeeze(0)?
                .to_scalar::<f64>()?
                + 1e-10;

            numr / denom
        } else {
            1.
        };

        let mut rhos = VecDeque::with_capacity(hist_size);
        let mut alphas = VecDeque::with_capacity(hist_size);
        for (s, y) in self.s_hist.iter().rev() {
            let rho = (y
                .unsqueeze(0)?
                .matmul(&(s.unsqueeze(1)?))?
                .to_dtype(candle_core::DType::F64)?
                .squeeze(1)?
                .squeeze(0)?
                .to_scalar::<f64>()?
                + 1e-10)
                .powi(-1);

            let alpha = rho
                * s.unsqueeze(0)?
                    .matmul(&(q.unsqueeze(1)?))?
                    .to_dtype(candle_core::DType::F64)?
                    .squeeze(1)?
                    .squeeze(0)?
                    .to_scalar::<f64>()?;

            q.set(&q.sub(&(y * alpha)?)?)?;
            // we are iterating in reverse and so want to insert at the front of the VecDeque
            alphas.push_front(alpha);
            rhos.push_front(rho);
        }

        // z = q * gamma so use interior mutability of q to set it
        q.set(&(q.as_tensor() * gamma)?)?;
        for (((s, y), alpha), rho) in self
            .s_hist
            .iter()
            .zip(alphas.into_iter())
            .zip(rhos.into_iter())
        {
            let beta = rho
                * y.unsqueeze(0)?
                    .matmul(&(q.unsqueeze(1)?))?
                    .to_dtype(candle_core::DType::F64)?
                    .squeeze(1)?
                    .squeeze(0)?
                    .to_scalar::<f64>()?;

            q.set(&q.add(&(s * (alpha - beta))?)?)?;
        }

        // let dd = (&grad * q.as_tensor())?.sum_all()?;
        let dd = grad
            .unsqueeze(0)?
            .matmul(&(q.unsqueeze(1)?))?
            .to_dtype(candle_core::DType::F64)?
            .squeeze(1)?
            .squeeze(0)?
            .to_scalar::<f64>()?;

        let mut lr = if self.first {
            self.first = false;
            -(1_f64.min(
                1. / grad
                    .abs()?
                    .sum_all()?
                    .to_dtype(candle_core::DType::F64)?
                    .to_scalar::<f64>()?,
            )) * self.params.lr
        } else {
            -self.params.lr
        };

        if let Some(ls) = &self.params.line_search {
            match ls {
                LineSearch::StrongWolfe(c1, c2, tol) => {
                    let (loss, grad, t, steps) =
                        self.strong_wolfe(lr, &q, loss, &grad, dd, *c1, *c2, *tol, 25)?;
                    if let Some(next_grad) = &self.next_grad {
                        next_grad.set(&grad)?;
                    } else {
                        self.next_grad = Some(Var::from_tensor(&grad)?);
                    }

                    evals += steps;
                    lr = t;
                    q.set(&(q.as_tensor() * lr)?)?;

                    if let Some(step) = &self.last_step {
                        step.set(&q)?;
                    } else {
                        self.last_step = Some(Var::from_tensor(&q)?);
                    }

                    match self.params.step_conv {
                        StepConv::MinStep(tol) => {
                            if q.abs()?
                                .max(0)?
                                .to_dtype(candle_core::DType::F64)?
                                .to_scalar::<f64>()?
                                < tol
                            {
                                add_grad(&mut self.vars, q.as_tensor())?;
                                info!("step converged");
                                Ok(ModelOutcome::Converged(loss, evals))
                            } else {
                                add_grad(&mut self.vars, q.as_tensor())?;
                                Ok(ModelOutcome::Stepped(loss, evals))
                            }
                        }
                        StepConv::RMSStep(tol) => {
                            if q.sqr()?
                                .mean_all()?
                                .to_dtype(candle_core::DType::F64)?
                                .to_scalar::<f64>()?
                                .sqrt()
                                < tol
                            {
                                add_grad(&mut self.vars, q.as_tensor())?;
                                info!("step converged");
                                Ok(ModelOutcome::Converged(loss, evals))
                            } else {
                                add_grad(&mut self.vars, q.as_tensor())?;
                                Ok(ModelOutcome::Stepped(loss, evals))
                            }
                        }
                    }
                }
            }
        } else {
            q.set(&(q.as_tensor() * lr)?)?;

            if let Some(step) = &self.last_step {
                step.set(&q)?;
            } else {
                self.last_step = Some(Var::from_tensor(&q)?);
            }

            match self.params.step_conv {
                StepConv::MinStep(tol) => {
                    if q.abs()?
                        .max(0)?
                        .to_dtype(candle_core::DType::F64)?
                        .to_scalar::<f64>()?
                        < tol
                    {
                        add_grad(&mut self.vars, q.as_tensor())?;

                        let next_loss = self.model.loss()?;
                        evals += 1;
                        info!("step converged");
                        Ok(ModelOutcome::Converged(next_loss, evals))
                    } else {
                        add_grad(&mut self.vars, q.as_tensor())?;

                        let next_loss = self.model.loss()?;
                        evals += 1;
                        Ok(ModelOutcome::Stepped(next_loss, evals))
                    }
                }
                StepConv::RMSStep(tol) => {
                    if q.sqr()?
                        .mean_all()?
                        .to_dtype(candle_core::DType::F64)?
                        .to_scalar::<f64>()?
                        .sqrt()
                        < tol
                    {
                        add_grad(&mut self.vars, q.as_tensor())?;

                        let next_loss = self.model.loss()?;
                        evals += 1;
                        info!("step converged");
                        Ok(ModelOutcome::Converged(next_loss, evals))
                    } else {
                        add_grad(&mut self.vars, q.as_tensor())?;

                        let next_loss = self.model.loss()?;
                        evals += 1;
                        Ok(ModelOutcome::Stepped(next_loss, evals))
                    }
                }
            }
        }
    }

    fn learning_rate(&self) -> f64 {
        self.params.lr
    }

    fn set_learning_rate(&mut self, lr: f64) {
        self.params.lr = lr;
    }

    #[must_use]
    fn into_inner(self) -> Vec<Var> {
        self.vars
    }
}

#[allow(clippy::inline_always)]
#[inline(always)]
fn flat_grads(vs: &Vec<Var>, loss: &Tensor, weight_decay: Option<f64>) -> CResult<Tensor> {
    let grads = loss.backward()?;
    let mut flat_grads = Vec::with_capacity(vs.len());
    if let Some(wd) = weight_decay {
        for v in vs {
            if let Some(grad) = grads.get(v) {
                let grad = &(grad + (wd * v.as_tensor())?)?;
                flat_grads.push(grad.flatten_all()?);
            } else {
                let grad = (wd * v.as_tensor())?; // treat as if grad were 0
                flat_grads.push(grad.flatten_all()?);
            }
        }
    } else {
        for v in vs {
            if let Some(grad) = grads.get(v) {
                flat_grads.push(grad.flatten_all()?);
            } else {
                let n_elems = v.elem_count();
                flat_grads.push(candle_core::Tensor::zeros(n_elems, v.dtype(), v.device())?);
            }
        }
    }
    candle_core::Tensor::cat(&flat_grads, 0)
}

fn add_grad(vs: &mut Vec<Var>, flat_tensor: &Tensor) -> CResult<()> {
    let mut offset = 0;
    for var in vs {
        let n_elems = var.elem_count();
        let tensor = flat_tensor
            .narrow(0, offset, n_elems)?
            .reshape(var.shape())?;
        var.set(&var.add(&tensor)?)?;
        offset += n_elems;
    }
    Ok(())
}

fn set_vs(vs: &mut [Var], vals: &Vec<Tensor>) -> CResult<()> {
    for (var, t) in vs.iter().zip(vals) {
        var.set(t)?;
    }
    Ok(())
}

#[cfg(test)]
mod tests {
    // use candle_core::test_utils::{to_vec0_round, to_vec2_round};

    use crate::Model;
    use anyhow::Result;
    use assert_approx_eq::assert_approx_eq;
    use candle_core::Device;
    use candle_core::{Module, Result as CResult};
    pub struct LinearModel {
        linear: candle_nn::Linear,
        xs: Tensor,
        ys: Tensor,
    }

    impl Model for LinearModel {
        fn loss(&self) -> CResult<Tensor> {
            let preds = self.forward(&self.xs)?;
            let loss = candle_nn::loss::mse(&preds, &self.ys)?;
            Ok(loss)
        }
    }

    impl LinearModel {
        fn new() -> CResult<(Self, Vec<Var>)> {
            let weight = Var::from_tensor(&Tensor::new(&[3f64, 1.], &Device::Cpu)?)?;
            let bias = Var::from_tensor(&Tensor::new(-2f64, &Device::Cpu)?)?;

            let linear =
                candle_nn::Linear::new(weight.as_tensor().clone(), Some(bias.as_tensor().clone()));

            Ok((
                Self {
                    linear,
                    xs: Tensor::new(&[[2f64, 1.], [7., 4.], [-4., 12.], [5., 8.]], &Device::Cpu)?,
                    ys: Tensor::new(&[[7f64], [26.], [0.], [27.]], &Device::Cpu)?,
                },
                vec![weight, bias],
            ))
        }

        fn forward(&self, xs: &Tensor) -> CResult<Tensor> {
            self.linear.forward(xs)
        }
    }

    use super::*;
    #[test]
    fn lr_test() -> Result<()> {
        let params = ParamsLBFGS {
            lr: 0.004,
            ..Default::default()
        };
        let (model, vars) = LinearModel::new()?;
        let mut lbfgs = Lbfgs::new(vars, params, model)?;
        assert_approx_eq!(0.004, lbfgs.learning_rate());
        lbfgs.set_learning_rate(0.002);
        assert_approx_eq!(0.002, lbfgs.learning_rate());
        Ok(())
    }

    #[test]
    fn into_inner_test() -> Result<()> {
        let params = ParamsLBFGS {
            lr: 0.004,
            ..Default::default()
        };
        // Now use backprop to run a linear regression between samples and get the coefficients back.

        let (model, vars) = LinearModel::new()?;
        let slice: Vec<&Var> = vars.iter().collect();
        let lbfgs = Lbfgs::from_slice(&slice, params, model)?;
        let inner = lbfgs.into_inner();

        assert_eq!(inner[0].as_tensor().to_vec1::<f64>()?, &[3f64, 1.]);
        println!("checked weights");
        assert_approx_eq!(inner[1].as_tensor().to_vec0::<f64>()?, -2_f64);
        Ok(())
    }
}