Flow models III: Flow Matching

In the preceding notes, we've seen how diffusion models are trained and sampled from and we've seen how the score function $\nabla \ln p_t$ is efficiently learnt using score matching. However, since their inception, diffusion models felt a little bit weird for various reasons.

• First, they did not « really » bridge $p_0$ with $N(0,I_d)$. They bridge $p_0$ with $p_T$ which is only approximately $N(0,I_d)$. This is absolutely not important practically, but from a theoretical point of view, it is a bit unsatisfactory. There should be a way to bridge $p_0$ with $N(0,I_d)$ exactly in finite time.

• Second, the design of a diffusion feels a little bit clunky. How do we choose the drift and diffusion coefficients $\mu_t, w_t$? In the end, it looks that the coefficients $\alpha_t, \sigma_t$ such that $x_t$ has the same law as $\alpha_t x_0 + \sigma_t \varepsilon$ are the ones who matter, so why note directly choose them?

• Finally, this ODE/SDE duality is a bit confusing. In the end, the SDE formulation is not really useful since we are only interested in the marginals $p_t$, and the ODE sampling feels really simpler. There was a time when it was not clear why SDEs seem to work better (while there was absolutely no theoretical reason for that).

For these reasons, the community has been looking for a new model that would be more intuitive, more flexible, and more powerful, able to bridge any two distributions in finite time, with deterministic (ODE) sampling. In the end, it turns out that Flow-Matching is almost entirely equivalent to diffusion score mathching, except that the presentation and the way we're doing things is slightly different – but way more flexible.

Flow matching

Let $(X_0, X_1)$ be a couple of random variables sampled from $p_0$ and $p_1$. Actually, they can even be dependent: we only impose that their marginal distributions are $p_0$ and $p_1$, so we note $\pi$ their joint distribution and we suppose that $\int \pi(x,y)dx = p_1(y)$ and $\int \pi(x,y)dy = p_0(x)$. From a probabilistic perspective, $(X_0, X_1)$ can be any coupling between $p_0, p_1$.

Conditional and annealed flows

We emphasize the fact that $X_t$ does not satisfy in general. The main point is that $X_t$ (the conditional flow) and $x_t$ (the unconditional, or annealed flow, defined by the ODE) have the same marginals $p_t$. This is more or less what happened for diffusions, where the SDE and ODE paths had the same marginals but not the same distribution.

The joint distribution of $X_t$ and $X_1$ is given by $\pi(x_0, x_1)p_t(x \mid x_0, x_1)$. Consequently, the conditional distribution of $X_t$ given $X_1$ is $\pi(x_0, x_1)p_t(x \mid x_0, x_1) / p_t(x)$, where $p_t(x)$ is the marginal density of $X_t$. Formally, we can thus write the velocity field as the following integral:

This is the formula appearing in Lipman's paper.

Sampling the probability path.

Sampling $X_t$ is easy when we have at our disposal samples $X_0, X_1$ from $p_0, p_1$. But when we have only one of them, say $X_0$, we cannot use this formula, so we have to sample the ODE $\dot{x}_t = v_t(x_t)$ started at $X_0$: but this would need knowledge of $v_t$. That is not directly doable, since its expression needs knowledge of $p_t$. However, the $L^2$ loss $\mathbb{E}[|s(X_t) - v_t(X_t)|^2]$ can efficiently be minimized without knowing $v_t$.

Learning the velocity

The practical consequence is that if $s^\theta$ is smoothly parametrized by $\theta$, then the $L^2$-loss

and the Flow-Matching loss

have the same gradients and the same minimizers.

Everything is now tractable. In practice, to learn $v_t$ we use a parametrized family of smooth functions $s^\theta_t$ and we minimize $L$ for "any" time $t$: we

• sample batches from $X_0, X_1$ from the coupling $\pi$;

• sample random times $\tau$ in $[0, 1]$ using a distribution $g$ which can be uniform or not;

• we compute the conditional flows $X_\tau$ and the conditional velocities $\dot{X}_t$ for all the samples of the batch;

• we compute the discrepancy $|s^\theta_\tau(X_\tau) - \dot{X}_t|^2$ for all samples of the batch,

• we backpropagate the gradient of this discrepancy to update $\theta$.

Design of conditional flows

Now that everything is set, we have to design an efficient conditional flow $\varphi_t$.

Linear flows

The simplest (and, indeed, very powerful) flow is the linear one, $\varphi_t(x,y) = \alpha_t x + \sigma_t y$, giving

where $\alpha, \sigma$ are differentiable and satisfy $\alpha_0 = \sigma_1 = 1$ and $\alpha_1 = \sigma_0 = 0$. The trajectories are straight lines going from $X_0$ to $X_1$ at a velocity given by

In the simplest setting $\alpha_t =1-t$ and $\sigma_t = t$, the velocity is constant, $\dot{X}_t = X_1 - X_0$, so that the flow-matching loss minimizes $\mathbb{E}[|s(X_t) - (X_1 - X_0)|^2]$.

"Gaussian" flows

In practice, the goal of (most) generative models is to sample from $p_0$, which leaves open the choice for $p_1$. The natural choice goes for simplicity, with $p_1 = N(0, I_d)$. In this case, noting $\varepsilon$ instead of $X_1$, the marginals of (13) are exactly the ones we found for the noising process in diffusions. The conditional velocity $v_t(x) = \mathbb{E}[\dot{X}_t \mid X_t=x]$ is simply

Tweedie's formula, as seen in the preceding note on score matching, gives

Note that $\dot{\alpha}_t/\alpha_t - \dot{\sigma}_t/\sigma_t$ is equal to $\dot{\lambda}_t/2$, which is half the time-derivative of the lof-SNR (signel-to-noise) ratio $\lambda_t = \ln(\alpha_t^2/\sigma_t^2)$.

Formula (16) tells us (once again!) that the only thing that matters given the choice of $\alpha_t, \sigma_t$ is the knowledge of the score $\nabla \ln p_t$. How this score was learnt is actually a secondary problem: we don't care if the learning was done in a diffusion framework or whatever. When we have it, we can plug it in (16) and sample.

By carefully looking at the derivations, we can see that there are one-to-one linear connections between

• $\nabla \ln p_t$ (the score)

• $\mathbb{E}[\varepsilon \mid X_t]$ (the denoising model)

• $\mathbb{E}[X_0 \mid X_t]$ (the data prediction model)

• $v_t$ (the velocity model).

Only one of them needs to be learned, and we can convert it into the three others. If one wants to use a pretrained model for sampling, one thus needs to keep track of how the model was learned: is it a score, a denoiser, a data predictor or a velocity?

We close this part with an important note: given a score model for $\nabla \ln p_t$, regardless of how it is formulated and trained, using it to sample from the flow $\dot{x}_t = v_t(x_t)$ or to sample from the DDIM ODE in diffusion models is exactly the same.

Optimal transport flows

There is room for the choice of the connection $\varphi_t$; among these choices, some of them should be better than the others. The choice of one of these connections provides a velocity field $v_t$ transporting samples from $p_0$ to samples from $p_1$. Consider all the possibles fields $u_t$ such that the solutions of the ODE $\dot{x}_t = -u_(x_t)$ started at $x_0 \sim p_0$ and at $x_1 \sim p_1$. The best possible one should minimize the total kinetic energy,

where the expection is over $p_0$. This problem is widely studied and can be solved: it is quite intuitive that the optimal flows are straight lines, so the optimal velocity fields are constants, and indeed the flows are given by $u^\star_t(x) = x+t(\phi(x)-x)$ where $\varphi$ is Brenier's potentiel, the unique (under some conditions) map $\phi : \mathbb{R}^d \to \mathbb{R}^d$ such that $\phi(X_0)$ has distribution $p_1$ and which minimizes the square transport distance $\mathbb{E}[|x - \varphi(x)|^2]$. Of course, computing $\phi$ is in general intractable.

This solves the unconditional OT problem, and we need conditional flows. One nice trick goes as follows: using Jensen's inequality and de-conditioning, we can write

This last bound is the expected kinetic energy of the conditional flow over the boundary distributions $X_0 \sim p_0, X_1 \sim p_1$. For each realization $X_0, X_1$, we can try to find the optimal transport map $\gamma_t$ which minimizes $\int_0^1 |\dot\gamma_t|^2 dt$ subject to the boundary conditions $\gamma_0 = X_0$ and $\gamma_1 = X_1$. The solution is obvisouly the straight line $\gamma_t = x_0 + t(x_1 - x_0)$ (this can be found formally using the Euler-Lagrange conditions).

The conclusion of these considerations is as follows.

It might not be a minimizer of the Kinetic Energy itself, but it is a good starting point. In any ways, it is important to keep in mind that flowing straight between two points is absolutely not the same as flowing straight between two distributions.

Conclusion

Up to now, we've seen how flow matching reformulates and simplifies diffusion sampling. There remains a problem: in practive, to sample from these models, we need to solve an ODE or a SDE, which in practive is done by discretizing time and using a scheme like Euler or Runge-Kutta. But for every time step, this needs a feedforward evaluation of a neural network. Most schemes need 50 time steps, which is why sampling from diffusions can be long.

Consistency models try to directly learn the flow $\varphi_t$ and not the velocity $v_t$ - and yes, the naming should have been velocity matching from the beginning.

References

The three seminal papers who found (independently) the Flow Matching formulation of generative diffusion models are

• The original Flow Matching paper by Lipman et al.

• The Probability flow for FP and its rewriting Stochastic interpolants by Albergo, Boffi and Vanden-Eijnden.

• The Rectified Flow paper by Liu, Gong and Liu.

I find the stochastic interpolant formulation way cleaner and nicer than Lipman's one.

Since then, there were many surveys on the topics. I pretty much like META's excellent survey of Flow Matching by Lipman and coauthors, for its depths and variety. There is also this nice blog post on the topic by Mathurin Massias and others, and this very recent one by people at DeepMind, clarifying the link between diffusions and FM.

These excellent slides by Brandon Amos present a history of the topic and how we evolved from diffusions to flows through neural ODEs and normalizing flows.

Training FM « at scale », by the Stability team, who in my knowledge were the first ones to scale FM training. They later produced the FLUX family of models.

Brenier's theorem, a little bit mathy.