Reversing a diffusion
Imagine a scalar diffusion process \(\{X_t\}_{t=0}^T\) defined on the interval \([0,T]\),
\[dX = \mu(X) \, dt + \sigma \, dW\]
where \(\mu(X)\) is the drift term, \(\sigma\) is the diffusion coefficient, and \(dW\) is a Wiener process. Denote the distribution of this process at time \(t\) (\(0 \leq t \leq T\)) as \(p_t(dx)\) with an initial distribution of \(p_0(dx)\). Now, what happens if we reverse time and examine the process backward? In other words, consider the time-reversed process \(\overleftarrow{X}\) defined as
\[\overleftarrow{X}_s = X_{T-s}.\]
Intuitively, the process \(\overleftarrow{X}\) is also a diffusion on the interval \([0, T]\), but with an initial distribution \(\overleftarrow{X}_0 \sim p_T(dx)\). To gain intuition, consider an Euler discretization of the forward process:
\[X_{t+\delta} = X_{t} + \mu(X_t)\, \delta + \sigma \, \sqrt{\delta} \, \mathbf{n} \tag{1}\]
where \(\mathbf{n}\sim \mathcal{N}(0,1)\) represents a noise term independent from \(X_{t}\), and \(\delta \ll 1\) is a time increment. Re-arranging terms and making the approximation \(\mu(X_t) \approx \mu(X_{t+\delta})\) gives that
\[X_{t} \approx X_{t+\delta} - \mu(X_{t+\delta})\, \delta + \sigma \, \sqrt{\delta} \, (-\mathbf{n}). \tag{2}\]
This seems to suggest that the time-reversed process follows the dynamics \(d\overleftarrow{X} = -\mu(\overleftarrow{X}) \, dt + \sigma \, dW\) started from \(\overleftarrow{X}_0 \sim p_T(dx)\). However, this conclusion is incorrect because this would suggest that the time-reversed of a standard Brownian motion (where \(\mu(x) \equiv 0\)) starting at zero is also a Brownian motion starting at \(p_T(dx) = \mathcal{N}(0,T)\), which is clearly not the case. The flaw in this argument lies in assuming that the noise term \(Z\) is independent of \(X_{t+\delta}\), which is not true, rendering the Euler discretization argument invalid.
Deriving the dynamics of the backward process in a rigorous manner is not straightforward (Anderson 1982) (Haussmann and Pardoux 1986). What follows is a heuristic derivation that proceeds by estimating the mean and variance of \(X_{t}\) given \(X_{t+\delta} = x_{t+\delta}\), assuming \(\delta \ll 1\). Here, \(x_{t+\delta}\) is treated as a fixed and constant value, and we are only interested in the conditional distribution of \(X_t\) given \(x_{t+\delta}\). Bayes’ law gives
\[\mathbb{P}(X_t \in dx | x_{t+\delta}) \propto p_t(x) \, \exp\left\{ -\frac{\left( x_{t+\delta} - [x + \mu(x) \, \delta] \right)^2}{2 \sigma^2 \, \delta} \right\},\]
where the exponential term corresponds to the transition of the forward diffusion for \(\delta \ll 1\). Using the 1st order approximation
\[p_t(x) \approx p_t(x_{t+\delta}) \,\exp\left( \langle \nabla \log p_t(x_{t+\delta}), (x-x_{t+\delta})\rangle\right),\]
eliminating multiplicative constants and higher-order error terms, we obtain:
\[\mathbb{P}(X_t \in dx | x_{t+\delta}) \propto \exp\left\{ -\frac{\left( x - [x_{t+\delta} - \mu(x_{t+\delta}) \delta + {\color{red} \sigma^2 \, \nabla \log p_t(x_{t+\delta}) \, \delta} ] \right)^2}{2 \sigma^2 \, \delta} \right\}.\]
For \(\delta \ll 1\), this is transition of the reverse diffusion
\[ d\overleftarrow{X}_t = -\mu(\overleftarrow{X}_t) \, dt \; + {\color{red} \sigma^2 \, \nabla \log p_{T-t}(\overleftarrow{X}_t) \, dt} \; + \; \sigma \, dB. \]
The notation \(B\) is used to emphasize that this Brownian motion is distinct from the one used in the forward diffusion. The additional drift term, denoted as \({\color{red} \sigma^2 \, \nabla \log p_t(\overleftarrow{X})}\), is intuitive: it pushes the reverse diffusion toward regions where the forward diffusion spent a significant amount of time, i.e., where \(p_t(dx)\) is large. The popular “denoising diffusion models” (Ho, Jain, and Abbeel 2020) can be seen as discretizations of this backward process, employing various techniques to estimate the additional drift term from data.
Denoising Score Matching & Tweedie formula
The previous section shows that a quantity often referred to as the “score” in machine learning (ML) literature, i.e. \(\mathcal{S}_t(x) \equiv \nabla_x \log p_t(x)\), naturally arises when a diffusion process runs backward in time. Interestingly, it is worth noting that since the beginning of times statisticians have been using the term “score” to refer to the other derivative, i.e. the derivative with respect to a model’s parameter, which is a completely different object!
Consider a Brownian diffusion process \(dX = \sigma \, dW\) initiated from a distribution \(\mu(dx) = p_0(dx)\). If this process is ran forward for a duration \(\delta>0\), we have:
\[X_{\delta} = X_0 + \mathcal{N}(0, \sigma^2 \, \delta)\]
where \(X_0 \sim \mu(dx)\). Now, focusing on a specific sample \(y = X_{\delta}\), the backward dynamics \(d\overleftarrow{X} = \sigma^2 \, \nabla \log p_t(\overleftarrow{X}) , dt + \sigma \, dB\) suggests that for sufficiently small \(\delta\), the following approximation holds:
\[ \mathbb{E}[X_0 \, | X_{\delta} = y] \; { \color{\red} \approx} \; y + \nabla \log p_{\delta}(y) \, \sigma^2 \delta. \tag{3}\]
Maybe surprisingly, in the case of Brownian dynamics (no drift), this relationship holds exactly, even for arbitrarily large time increments \(\delta>0\). This observation attributed in (Efron 2011) to Maurice Tweedie (1919–1996) has a straightforward proof. Specifically, if \(X \sim \mu(dx)\), then \(Y = X + \mathcal{N}(0, \Gamma^2)\) has a density given by:
\[ p_Y(dy) = \int \mu(x) \, \rho_{\Gamma}(y-x) \, dx \]
where \(\rho_{\Gamma}(z) \propto \exp[-z^2/(2 \Gamma^2)]\) is a centred Gaussian with variance \(\Gamma^2\). It follows that
\[ \frac{ \mathbb{E}[X \, | Y = y]-y}{\Gamma^2} = \frac{ \int \left( \frac {x-y }{\Gamma^2} \right)\, \mu(x) \, \rho_{\Gamma}(y-x) \, dx }{\int \mu(x) \, \rho_{\Gamma}(y-x) \, dx} = \nabla_y \log \left\{ \int \mu(x) \, \rho_{\Gamma}(y-x) \, dx \right\} \]
since \(\nabla_y \rho_{\Gamma}(y-x) = (x-y)/\Gamma^2\). This leads to Tweedie’s formula:
\[ \mathbb{E}[X \, | Y = y] \; {\color{red} =} \; y + \Gamma^2 \, \nabla \log p_Y(y), \]
which is exactly the same as Equation 3 but with an equality sign: no approximation needed! Interestingly, this is what Machine-Learners often refer to as “denoising score matching” (Vincent 2011): if we have access to a large number of samples \((X_i,Y_i)\), where \(X_i \sim \mu(dx)\) and \(Y_i = X_i + \mathcal{N}(0, \Gamma^2)\), and fit a regression model \(F_{\theta}\) by minimizing the mean-squared error \(\theta \mapsto \mathbb{E} \|X - F_{\theta}(Y)\|^2\), then Tweedie formula shows that in the limit of infinite samples and with sufficient flexibility in the regression model \(F_{\theta_\star}(y) = y + \Gamma^2 \nabla \log p_Y(y)\). This allows one to estimate \(\nabla \log p_Y\) from data, which is often a good approximation of \(\nabla \log \mu\) if the variance \(\Gamma^2\) of the added noise is not too large. Indeed, things can go bad if \(\Gamma^2\) is very small and the number of training data is not large, no free lunch!