Mathematical foundations of large-N asymptotics: Stirling's approximation, high-dimensional concentration, self-averaging, Gaussian Process limits (NNGP), Neural Tangent Kernel (NTK) dynamics, non-asymptotic transport bounds, mini-batch SGD central limit theorems, and 1/N effective field theory expansions.
Why does statistical physics make exact, deterministic predictions about macroscopic systems composed of 10 23 10^{23} 1 0 23 chaotic particles? And why do modern deep neural networks with billions of randomly initialized parameters converge reliably, behave deterministically in the wide limit, and generalize predictably across unseen data?
The answer to both questions lies in the mathematics of large numbers , concentration of measure , and self-averaging . In physical systems, microscopic fluctuations cancel out, giving rise to sharp thermodynamic laws. In deep learning, sending the layer width N → ∞ N \to \infty N → ∞ simplifies intractable non-convex optimization into linear dynamics over deterministic kernel regimes: the Neural Network Gaussian Process (NNGP) and the Neural Tangent Kernel (NTK) .
When finite width N < ∞ N < \infty N < ∞ is restored, the system develops fluctuations and interactions that can be systematically computed via 1 / N 1/N 1/ N perturbative expansions (Feynman diagrams in statistical field theory), shedding light on representation learning and finite-sample SGD noise.
To understand how deterministic macroscopic behavior emerges from stochastic microscopic degrees of freedom, we begin with the simplest combinatorial system: non-interacting binary degrees of freedom (e.g., non-interacting gas molecules in a partitioned volume or uncoupled Ising spins σ i ∈ { − 1 , + 1 } \sigma_i \in \{-1, +1\} σ i ∈ { − 1 , + 1 } ).
Consider N N N independent particles placed in a container divided into two equal halves. Each particle has probability p = 1 / 2 p = 1/2 p = 1/2 of occupying the left half and 1 − p = 1 / 2 1-p = 1/2 1 − p = 1/2 of occupying the right half. The total number of microstates is Ω t o t a l = 2 N \Omega_{\mathrm{total}} = 2^N Ω total = 2 N .
The number of distinct configurations (microstates) where exactly m m m particles reside in the left half is given by the binomial coefficient:
Ω ( m ; N ) = ( N m ) = N ! m ! ( N − m ) ! \Omega(m; N) = \binom{N}{m} = \frac{N!}{m!\,(N-m)!} Ω ( m ; N ) = ( m N ) = m ! ( N − m )! N !
The probability P ( m ; N ) P(m; N) P ( m ; N ) of observing macrostate m m m under the postulate of equal a priori probabilities is:
P ( m ; N ) = ( N m ) p m ( 1 − p ) N − m = 1 2 N N ! m ! ( N − m ) ! P(m; N) = \binom{N}{m} p^m (1-p)^{N-m} = \frac{1}{2^N} \frac{N!}{m!\,(N-m)!} P ( m ; N ) = ( m N ) p m ( 1 − p ) N − m = 2 N 1 m ! ( N − m )! N !
For small N N N , P ( m ; N ) P(m; N) P ( m ; N ) is spread broadly across possible values of m m m . But when N N N is on the order of Avogadro's number (N ≈ 10 23 N \approx 10^{23} N ≈ 1 0 23 ), observing even a 0.0001 % 0.0001\% 0.0001% relative deviation from the mean m ∗ = N / 2 m^* = N/2 m ∗ = N /2 becomes astronomically impossible.
To analyze the behavior of N ! N! N ! as N → ∞ N \to \infty N → ∞ , we express the factorial using Euler's Gamma function:
N ! = Γ ( N + 1 ) = ∫ 0 ∞ t N e − t d t = ∫ 0 ∞ e N ln t − t d t N! = \Gamma(N+1) = \int_0^\infty t^N e^{-t} \, dt = \int_0^\infty e^{N \ln t - t} \, dt N ! = Γ ( N + 1 ) = ∫ 0 ∞ t N e − t d t = ∫ 0 ∞ e N l n t − t d t
Let h ( t ) = N ln t − t h(t) = N \ln t - t h ( t ) = N ln t − t . To apply Laplace's method (the saddle-point approximation), we locate the maximum t 0 t_0 t 0 of h ( t ) h(t) h ( t ) :
h ′ ( t ) = N t − 1 = 0 ⟹ t 0 = N h'(t) = \frac{N}{t} - 1 = 0 \implies t_0 = N h ′ ( t ) = t N − 1 = 0 ⟹ t 0 = N
The second derivative at the saddle point is:
h ′ ′ ( t 0 ) = − N t 0 2 = − 1 N < 0 h''(t_0) = -\frac{N}{t_0^2} = -\frac{1}{N} < 0 h ′′ ( t 0 ) = − t 0 2 N = − N 1 < 0
Now perform a change of variables t = N ( 1 + u ) t = N(1 + u) t = N ( 1 + u ) , so that d t = N d u dt = N \, du d t = N d u :
h ( t ) = N ln ( N ( 1 + u ) ) − N ( 1 + u ) = N ln N − N + N [ ln ( 1 + u ) − u ] \begin{aligned}
h(t) &= N \ln(N(1+u)) - N(1+u) \\
&= N \ln N - N + N \left[ \ln(1+u) - u \right]
\end{aligned} h ( t ) = N ln ( N ( 1 + u )) − N ( 1 + u ) = N ln N − N + N [ ln ( 1 + u ) − u ]
Using the Taylor series expansion ln ( 1 + u ) = u − u 2 2 + u 3 3 − O ( u 4 ) \ln(1+u) = u - \frac{u^2}{2} + \frac{u^3}{3} - \mathcal{O}(u^4) ln ( 1 + u ) = u − 2 u 2 + 3 u 3 − O ( u 4 ) :
ln ( 1 + u ) − u = − u 2 2 + u 3 3 − u 4 4 + … \ln(1+u) - u = -\frac{u^2}{2} + \frac{u^3}{3} - \frac{u^4}{4} + \dots ln ( 1 + u ) − u = − 2 u 2 + 3 u 3 − 4 u 4 + …
Substituting this into the integral:
N ! = ∫ − 1 ∞ exp ( N ln N − N − N u 2 2 + N u 3 3 − … ) N d u = N N + 1 e − N ∫ − 1 ∞ e − N u 2 2 exp ( N u 3 3 − N u 4 4 + … ) d u \begin{aligned}
N! &= \int_{-1}^\infty \exp\left( N \ln N - N - \frac{N u^2}{2} + \frac{N u^3}{3} - \dots \right) N \, du \\
&= N^{N+1} e^{-N} \int_{-1}^\infty e^{-\frac{N u^2}{2}} \exp\left( \frac{N u^3}{3} - \frac{N u^4}{4} + \dots \right) du
\end{aligned} N ! = ∫ − 1 ∞ exp ( N ln N − N − 2 N u 2 + 3 N u 3 − … ) N d u = N N + 1 e − N ∫ − 1 ∞ e − 2 N u 2 exp ( 3 N u 3 − 4 N u 4 + … ) d u
Let v = N u v = \sqrt{N} u v = N u , so d u = d v N du = \frac{dv}{\sqrt{N}} d u = N d v :
N ! = N N + 1 e − N 1 N ∫ − N ∞ e − v 2 / 2 exp ( v 3 3 N − v 4 4 N + … ) d v N! = N^{N+1} e^{-N} \frac{1}{\sqrt{N}} \int_{-\sqrt{N}}^\infty e^{-v^2 / 2} \exp\left( \frac{v^3}{3\sqrt{N}} - \frac{v^4}{4N} + \dots \right) dv N ! = N N + 1 e − N N 1 ∫ − N ∞ e − v 2 /2 exp ( 3 N v 3 − 4 N v 4 + … ) d v
Expanding the exponential perturbatively:
exp ( v 3 3 N − v 4 4 N ) = 1 + v 3 3 N + ( v 6 18 N − v 4 4 N ) + O ( N − 3 / 2 ) \exp\left( \frac{v^3}{3\sqrt{N}} - \frac{v^4}{4N} \right) = 1 + \frac{v^3}{3\sqrt{N}} + \left( \frac{v^6}{18N} - \frac{v^4}{4N} \right) + \mathcal{O}(N^{-3/2}) exp ( 3 N v 3 − 4 N v 4 ) = 1 + 3 N v 3 + ( 18 N v 6 − 4 N v 4 ) + O ( N − 3/2 )
Using Gaussian moments ∫ − ∞ ∞ e − v 2 / 2 d v = 2 π \int_{-\infty}^\infty e^{-v^2/2} dv = \sqrt{2\pi} ∫ − ∞ ∞ e − v 2 /2 d v = 2 π , ∫ − ∞ ∞ v 3 e − v 2 / 2 d v = 0 \int_{-\infty}^\infty v^3 e^{-v^2/2} dv = 0 ∫ − ∞ ∞ v 3 e − v 2 /2 d v = 0 (odd symmetry), ∫ − ∞ ∞ v 4 e − v 2 / 2 d v = 3 2 π \int_{-\infty}^\infty v^4 e^{-v^2/2} dv = 3\sqrt{2\pi} ∫ − ∞ ∞ v 4 e − v 2 /2 d v = 3 2 π , and ∫ − ∞ ∞ v 6 e − v 2 / 2 d v = 15 2 π \int_{-\infty}^\infty v^6 e^{-v^2/2} dv = 15\sqrt{2\pi} ∫ − ∞ ∞ v 6 e − v 2 /2 d v = 15 2 π :
∫ − ∞ ∞ e − v 2 / 2 [ 1 + 1 N ( v 6 18 − v 4 4 ) ] d v = 2 π [ 1 + 1 N ( 15 18 − 3 4 ) ] = 2 π [ 1 + 1 12 N + O ( N − 2 ) ] \begin{aligned}
\int_{-\infty}^\infty e^{-v^2/2} \left[ 1 + \frac{1}{N}\left( \frac{v^6}{18} - \frac{v^4}{4} \right) \right] dv &= \sqrt{2\pi} \left[ 1 + \frac{1}{N}\left( \frac{15}{18} - \frac{3}{4} \right) \right] \\
&= \sqrt{2\pi} \left[ 1 + \frac{1}{12N} + \mathcal{O}(N^{-2}) \right]
\end{aligned} ∫ − ∞ ∞ e − v 2 /2 [ 1 + N 1 ( 18 v 6 − 4 v 4 ) ] d v = 2 π [ 1 + N 1 ( 18 15 − 4 3 ) ] = 2 π [ 1 + 12 N 1 + O ( N − 2 ) ]
Thus, we obtain the full asymptotic Stirling series:
Theorem: Stirling's Formula with Next-to-Leading Order
N ! = 2 π N ( N e ) N ( 1 + 1 12 N + 1 288 N 2 − 139 51840 N 3 + O ( N − 4 ) ) N! = \sqrt{2\pi N} \left(\frac{N}{e}\right)^N \left( 1 + \frac{1}{12N} + \frac{1}{288N^2} - \frac{139}{51840N^3} + \mathcal{O}(N^{-4}) \right) N ! = 2 π N ( e N ) N ( 1 + 12 N 1 + 288 N 2 1 − 51840 N 3 139 + O ( N − 4 ) ) Taking the natural logarithm:
ln N ! = N ln N − N + 1 2 ln ( 2 π N ) + 1 12 N + O ( N − 2 ) \ln N! = N \ln N - N + \frac{1}{2}\ln(2\pi N) + \frac{1}{12N} + \mathcal{O}(N^{-2}) ln N ! = N ln N − N + 2 1 ln ( 2 π N ) + 12 N 1 + O ( N − 2 )
We now evaluate the binomial log-probability ln P ( m ; N ) \ln P(m; N) ln P ( m ; N ) for m = N p + δ m m = N p + \delta m m = N p + δ m , where δ m = O ( N ) \delta m = \mathcal{O}(\sqrt{N}) δ m = O ( N ) represents microscopic fluctuations around the expected mean.
Using ln N ! ≈ N ln N − N + 1 2 ln ( 2 π N ) \ln N! \approx N \ln N - N + \frac{1}{2}\ln(2\pi N) ln N ! ≈ N ln N − N + 2 1 ln ( 2 π N ) :
ln P ( m ; N ) = ln N ! − ln m ! − ln ( N − m ) ! + m ln p + ( N − m ) ln ( 1 − p ) ≈ N ln N − N + 1 2 ln ( 2 π N ) − [ m ln m − m + 1 2 ln ( 2 π m ) ] − [ ( N − m ) ln ( N − m ) − ( N − m ) + 1 2 ln ( 2 π ( N − m ) ) ] + m ln p + ( N − m ) ln ( 1 − p ) \begin{aligned}
\ln P(m; N) &= \ln N! - \ln m! - \ln(N-m)! + m \ln p + (N-m) \ln(1-p) \\
&\approx N \ln N - N + \frac{1}{2}\ln(2\pi N) \\
&\quad - \left[ m \ln m - m + \frac{1}{2}\ln(2\pi m) \right] \\
&\quad - \left[ (N-m) \ln(N-m) - (N-m) + \frac{1}{2}\ln(2\pi(N-m)) \right] \\
&\quad + m \ln p + (N-m) \ln(1-p)
\end{aligned} ln P ( m ; N ) = ln N ! − ln m ! − ln ( N − m )! + m ln p + ( N − m ) ln ( 1 − p ) ≈ N ln N − N + 2 1 ln ( 2 π N ) − [ m ln m − m + 2 1 ln ( 2 π m ) ] − [ ( N − m ) ln ( N − m ) − ( N − m ) + 2 1 ln ( 2 π ( N − m )) ] + m ln p + ( N − m ) ln ( 1 − p )
Let x = m / N = p + δ m N = p + ϵ x = m/N = p + \frac{\delta m}{N} = p + \epsilon x = m / N = p + N δ m = p + ϵ , where ϵ = δ m N = O ( N − 1 / 2 ) \epsilon = \frac{\delta m}{N} = \mathcal{O}(N^{-1/2}) ϵ = N δ m = O ( N − 1/2 ) . Expanding the terms:
− m ln m − ( N − m ) ln ( N − m ) + m ln p + ( N − m ) ln ( 1 − p ) = − N [ x ln x p + ( 1 − x ) ln 1 − x 1 − p ] = − N D K L ( x ∥ p ) \begin{aligned}
-m \ln m - (N-m)\ln(N-m) + m \ln p + (N-m)\ln(1-p) &= -N \left[ x \ln\frac{x}{p} + (1-x)\ln\frac{1-x}{1-p} \right] \\
&= -N D_{\mathrm{KL}}(x \,\|\, p)
\end{aligned} − m ln m − ( N − m ) ln ( N − m ) + m ln p + ( N − m ) ln ( 1 − p ) = − N [ x ln p x + ( 1 − x ) ln 1 − p 1 − x ] = − N D KL ( x ∥ p )
Expanding the Kullback-Leibler divergence D K L ( p + ϵ ∥ p ) D_{\mathrm{KL}}(p + \epsilon \,\|\, p) D KL ( p + ϵ ∥ p ) around ϵ = 0 \epsilon = 0 ϵ = 0 :
D K L ( p + ϵ ∥ p ) = D K L ∣ ϵ = 0 + ϵ ∂ D K L ∂ ϵ ∣ ϵ = 0 + ϵ 2 2 ∂ 2 D K L ∂ ϵ 2 ∣ ϵ = 0 + O ( ϵ 3 ) D_{\mathrm{KL}}(p+\epsilon \,\|\, p) = \left. D_{\mathrm{KL}} \right|_{\epsilon=0} + \left. \epsilon \frac{\partial D_{\mathrm{KL}}}{\partial \epsilon} \right|_{\epsilon=0} + \left. \frac{\epsilon^2}{2} \frac{\partial^2 D_{\mathrm{KL}}}{\partial \epsilon^2} \right|_{\epsilon=0} + \mathcal{O}(\epsilon^3) D KL ( p + ϵ ∥ p ) = D KL ∣ ϵ = 0 + ϵ ∂ ϵ ∂ D KL ϵ = 0 + 2 ϵ 2 ∂ ϵ 2 ∂ 2 D KL ϵ = 0 + O ( ϵ 3 )
The derivatives are:
∂ D K L ∂ ϵ = ln ( p + ϵ p ) − ln ( 1 − p − ϵ 1 − p ) ⟹ ∂ D K L ∂ ϵ ∣ ϵ = 0 = 0 \frac{\partial D_{\mathrm{KL}}}{\partial \epsilon} = \ln\left(\frac{p+\epsilon}{p}\right) - \ln\left(\frac{1-p-\epsilon}{1-p}\right) \implies \left. \frac{\partial D_{\mathrm{KL}}}{\partial \epsilon} \right|_{\epsilon=0} = 0 ∂ ϵ ∂ D KL = ln ( p p + ϵ ) − ln ( 1 − p 1 − p − ϵ ) ⟹ ∂ ϵ ∂ D KL ϵ = 0 = 0
∂ 2 D K L ∂ ϵ 2 = 1 p + ϵ + 1 1 − p − ϵ ⟹ ∂ 2 D K L ∂ ϵ 2 ∣ ϵ = 0 = 1 p + 1 1 − p = 1 p ( 1 − p ) \frac{\partial^2 D_{\mathrm{KL}}}{\partial \epsilon^2} = \frac{1}{p+\epsilon} + \frac{1}{1-p-\epsilon} \implies \left. \frac{\partial^2 D_{\mathrm{KL}}}{\partial \epsilon^2} \right|_{\epsilon=0} = \frac{1}{p} + \frac{1}{1-p} = \frac{1}{p(1-p)} ∂ ϵ 2 ∂ 2 D KL = p + ϵ 1 + 1 − p − ϵ 1 ⟹ ∂ ϵ 2 ∂ 2 D KL ϵ = 0 = p 1 + 1 − p 1 = p ( 1 − p ) 1
Thus:
− N D K L ( p + ϵ ∥ p ) = − N ( ϵ 2 2 p ( 1 − p ) + O ( ϵ 3 ) ) = − ( δ m ) 2 2 N p ( 1 − p ) + O ( N − 1 / 2 ) -N D_{\mathrm{KL}}(p+\epsilon \,\|\, p) = -N \left( \frac{\epsilon^2}{2p(1-p)} + \mathcal{O}(\epsilon^3) \right) = -\frac{(\delta m)^2}{2 N p (1-p)} + \mathcal{O}(N^{-1/2}) − N D KL ( p + ϵ ∥ p ) = − N ( 2 p ( 1 − p ) ϵ 2 + O ( ϵ 3 ) ) = − 2 N p ( 1 − p ) ( δ m ) 2 + O ( N − 1/2 )
The prefactor terms become:
1 2 ln ( N 2 π m ( N − m ) ) = 1 2 ln ( 1 2 π N p ( 1 − p ) ) + O ( N − 1 / 2 ) \frac{1}{2} \ln \left( \frac{N}{2\pi m (N-m)} \right) = \frac{1}{2} \ln \left( \frac{1}{2\pi N p (1-p)} \right) + \mathcal{O}(N^{-1/2}) 2 1 ln ( 2 π m ( N − m ) N ) = 2 1 ln ( 2 π N p ( 1 − p ) 1 ) + O ( N − 1/2 )
Exponentiating both sides yields the classical de Moivre–Laplace Limit Theorem :
P ( m ; N ) ≈ 1 2 π σ 2 exp ( − ( m − μ ) 2 2 σ 2 ) , μ = N p , σ 2 = N p ( 1 − p ) P(m; N) \approx \frac{1}{\sqrt{2\pi \sigma^2}} \exp\left( -\frac{(m - \mu)^2}{2\sigma^2} \right), \quad \mu = Np, \quad \sigma^2 = Np(1-p) P ( m ; N ) ≈ 2 π σ 2 1 exp ( − 2 σ 2 ( m − μ ) 2 ) , μ = N p , σ 2 = N p ( 1 − p )
This derivation illuminates the foundational principle of statistical mechanics:
Quantity Absolute Scaling Relative Scaling (Fraction of Mean) Mean ⟨ m ⟩ \langle m \rangle ⟨ m ⟩ O ( N ) \mathcal{O}(N) O ( N ) 1 1 1 Standard Deviation σ m \sigma_m σ m O ( N ) \mathcal{O}(\sqrt{N}) O ( N ) σ m ⟨ m ⟩ = O ( 1 N ) \frac{\sigma_m}{\langle m \rangle} = \mathcal{O}\left(\frac{1}{\sqrt{N}}\right) ⟨ m ⟩ σ m = O ( N 1 ) Variance Var ( m ) \operatorname{Var}(m) Var ( m ) O ( N ) \mathcal{O}(N) O ( N ) Var ( m ) ⟨ m ⟩ 2 = O ( 1 N ) \frac{\operatorname{Var}(m)}{\langle m \rangle^2} = \mathcal{O}\left(\frac{1}{N}\right) ⟨ m ⟩ 2 Var ( m ) = O ( N 1 )
Relative Fluctuations: σ S ⟨ S ⟩ = σ N μ ∝ 1 N \text{Relative Fluctuations: } \frac{\sigma_S}{\langle S \rangle} = \frac{\sigma}{\sqrt{N} \mu} \propto \frac{1}{\sqrt{N}} Relative Fluctuations: ⟨ S ⟩ σ S = N μ σ ∝ N 1
System Size N N N Relative Fluctuations (1 N \frac{1}{\sqrt{N}} N 1 ) Physical Regime N = 100 N = 100 N = 100 ± 10 % \pm 10\% ± 10% Microscopic noise dominated N = 10 6 N = 10^6 N = 1 0 6 ± 0.1 % \pm 0.1\% ± 0.1% Mesoscopic smooth averaging N = 10 23 N = 10^{23} N = 1 0 23 ± 10 − 11.5 % \pm 10^{-11.5}\% ± 1 0 − 11.5 % Macroscopic thermodynamic certainty
In a room with N = 10 26 N = 10^{26} N = 1 0 26 gas molecules, the relative fluctuation is:
σ m ⟨ m ⟩ ≈ 1 10 26 = 10 − 13 \frac{\sigma_m}{\langle m \rangle} \approx \frac{1}{\sqrt{10^{26}}} = 10^{-13} ⟨ m ⟩ σ m ≈ 1 0 26 1 = 1 0 − 13
Macroscopic observables behave deterministically because the probability density approaches a Dirac delta function δ ( m / N − p ) \delta(m/N - p) δ ( m / N − p ) in the thermodynamic limit N → ∞ N \to \infty N → ∞ .
In deep learning, we do not merely sum scalar coin flips; we deal with random weight matrices W ∈ R d o u t × d i n \mathbf{W} \in \mathbb{R}^{d_{\mathrm{out}} \times d_{\mathrm{in}}} W ∈ R d out × d in , high-dimensional activations h ∈ R N \mathbf{h} \in \mathbb{R}^N h ∈ R N , and gradient vectors g ∈ R P \mathbf{g} \in \mathbb{R}^P g ∈ R P with P ≫ 10 9 P \gg 10^9 P ≫ 1 0 9 .
Let x 1 , x 2 , … , x N ∈ R d \mathbf{x}_1, \mathbf{x}_2, \dots, \mathbf{x}_N \in \mathbb{R}^d x 1 , x 2 , … , x N ∈ R d be independent and identically distributed (i.i.d.) random vectors with mean E [ x i ] = μ \mathbb{E}[\mathbf{x}_i] = \boldsymbol{\mu} E [ x i ] = μ and covariance matrix Cov ( x i ) = Σ ∈ R d × d \operatorname{Cov}(\mathbf{x}_i) = \mathbf{\Sigma} \in \mathbb{R}^{d \times d} Cov ( x i ) = Σ ∈ R d × d .
Define the empirical mean:
x ˉ N = 1 N ∑ i = 1 N x i \bar{\mathbf{x}}_N = \frac{1}{N} \sum_{i=1}^N \mathbf{x}_i x ˉ N = N 1 i = 1 ∑ N x i
By the Weak Law of Large Numbers (WLLN) , x ˉ N → P μ \bar{\mathbf{x}}_N \xrightarrow{P} \boldsymbol{\mu} x ˉ N P μ as N → ∞ N \to \infty N → ∞ . The fluctuations around the mean are governed by the Multidimensional Central Limit Theorem :
N ( x ˉ N − μ ) → d N ( 0 , Σ ) \sqrt{N} (\bar{\mathbf{x}}_N - \boldsymbol{\mu}) \xrightarrow{d} \mathcal{N}(\mathbf{0}, \mathbf{\Sigma}) N ( x ˉ N − μ ) d N ( 0 , Σ )
ϕ Z N ( t ) = [ ϕ X ( t N ) ] N = [ 1 − σ 2 t 2 2 N + o ( 1 N ) ] N → N → ∞ e − σ 2 t 2 2 \phi_{Z_N}(t) = \left[ \phi_X\left( \frac{t}{\sqrt{N}} \right) \right]^N = \left[ 1 - \frac{\sigma^2 t^2}{2N} + o\left(\frac{1}{N}\right) \right]^N \xrightarrow{N \to \infty} e^{-\frac{\sigma^2 t^2}{2}} ϕ Z N ( t ) = [ ϕ X ( N t ) ] N = [ 1 − 2 N σ 2 t 2 + o ( N 1 ) ] N N → ∞ e − 2 σ 2 t 2
High-dimensional space defies low-dimensional intuition. Two fundamental phenomena dictate the behavior of high-dimensional Gaussian random variables x ∼ N ( 0 , I d ) \mathbf{x} \sim \mathcal{N}(\mathbf{0}, \mathbf{I}_d) x ∼ N ( 0 , I d ) :
The squared norm ∥ x ∥ 2 = ∑ i = 1 d x i 2 \|\mathbf{x}\|^2 = \sum_{i=1}^d x_i^2 ∥ x ∥ 2 = ∑ i = 1 d x i 2 is the sum of d d d independent χ 1 2 \chi_1^2 χ 1 2 random variables.
E [ ∥ x ∥ 2 ] = d \mathbb{E}[\|\mathbf{x}\|^2] = d E [ ∥ x ∥ 2 ] = d
Var ( ∥ x ∥ 2 ) = 2 d \operatorname{Var}(\|\mathbf{x}\|^2) = 2d Var ( ∥ x ∥ 2 ) = 2 d
The relative fluctuation of the radius is:
Var ( ∥ x ∥ ) E [ ∥ x ∥ ] ≈ 2 d / ( 2 d ) d = 1 2 d → d → ∞ 0 \frac{\sqrt{\operatorname{Var}(\|\mathbf{x}\|)}}{\mathbb{E}[\|\mathbf{x}\|]} \approx \frac{\sqrt{2d} / (2\sqrt{d})}{\sqrt{d}} = \frac{1}{\sqrt{2d}} \xrightarrow{d \to \infty} 0 E [ ∥ x ∥ ] Var ( ∥ x ∥ ) ≈ d 2 d / ( 2 d ) = 2 d 1 d → ∞ 0
By Bernstein's inequality:
P ( ∣ ∥ x ∥ 2 d − 1 ∣ ≥ ϵ ) ≤ 2 exp ( − d ϵ 2 8 ) \mathbb{P}\left( \left| \frac{\|\mathbf{x}\|^2}{d} - 1 \right| \ge \epsilon \right) \le 2 \exp\left( - \frac{d \epsilon^2}{8} \right) P ( d ∥ x ∥ 2 − 1 ≥ ϵ ) ≤ 2 exp ( − 8 d ϵ 2 )
Almost all the probability mass of a d d d -dimensional standard Gaussian vector resides inside a thin hyperspherical shell of radius d \sqrt{d} d and thickness O ( 1 ) \mathcal{O}(1) O ( 1 ) .
Let u , v ∼ N ( 0 , I d ) \mathbf{u}, \mathbf{v} \sim \mathcal{N}(\mathbf{0}, \mathbf{I}_d) u , v ∼ N ( 0 , I d ) be independent random vectors. The cosine of their angle θ \theta θ is:
cos θ = u ⊤ v ∥ u ∥ ∥ v ∥ ≈ ∑ i = 1 d u i v i d \cos \theta = \frac{\mathbf{u}^\top \mathbf{v}}{\|\mathbf{u}\| \|\mathbf{v}\|} \approx \frac{\sum_{i=1}^d u_i v_i}{d} cos θ = ∥ u ∥∥ v ∥ u ⊤ v ≈ d ∑ i = 1 d u i v i
Since u i v i u_i v_i u i v i are independent random variables with mean 0 and variance 1:
E [ cos θ ] = 0 , Var ( cos θ ) ≈ 1 d \mathbb{E}[\cos \theta] = 0, \quad \operatorname{Var}(\cos \theta) \approx \frac{1}{d} E [ cos θ ] = 0 , Var ( cos θ ) ≈ d 1
P ( ∣ cos θ ∣ ≥ ϵ ) ≤ 2 exp ( − d ϵ 2 2 ) \mathbb{P}(|\cos \theta| \ge \epsilon) \le 2 \exp\left( -\frac{d \epsilon^2}{2} \right) P ( ∣ cos θ ∣ ≥ ϵ ) ≤ 2 exp ( − 2 d ϵ 2 )
In high dimensions, any two independent random vectors are almost certainly orthogonal: θ ≈ π / 2 ± O ( d − 1 / 2 ) \theta \approx \pi/2 \pm \mathcal{O}(d^{-1/2}) θ ≈ π /2 ± O ( d − 1/2 ) .
In disordered physical systems (e.g., spin glasses, random alloys) or deep neural networks initialized with random weights, the Hamiltonian H N ( σ ; J ) \mathcal{H}_N(\boldsymbol{\sigma}; \mathbf{J}) H N ( σ ; J ) or empirical loss L ^ N ( w ; D ) \hat{\mathcal{L}}_N(\mathbf{w}; \mathcal{D}) L ^ N ( w ; D ) depends on quenched random variables J ∼ P ( J ) \mathbf{J} \sim P(\mathbf{J}) J ∼ P ( J ) or initial weights W ∼ P ( W ) \mathbf{W} \sim P(\mathbf{W}) W ∼ P ( W ) .
Definition: Self-Averaging Observable
An intensive observable A N A_N A N (such as free energy per spin f N = F N / N f_N = F_N / N f N = F N / N , magnetization per spin m N = M N / N m_N = M_N / N m N = M N / N , or neural network test loss L N \mathcal{L}_N L N ) is self-averaging if its sample-to-sample variance across realizations of disorder vanishes in the thermodynamic limit:
R A ( N ) ≡ Var J [ A N ] ( E J [ A N ] ) 2 = E J [ A N 2 ] − ( E J [ A N ] ) 2 ( E J [ A N ] ) 2 → N → ∞ 0 R_A(N) \equiv \frac{\operatorname{Var}_{\mathbf{J}}[A_N]}{(\mathbb{E}_{\mathbf{J}}[A_N])^2} = \frac{\mathbb{E}_{\mathbf{J}}[A_N^2] - (\mathbb{E}_{\mathbf{J}}[A_N])^2}{(\mathbb{E}_{\mathbf{J}}[A_N])^2} \xrightarrow{N \to \infty} 0 R A ( N ) ≡ ( E J [ A N ] ) 2 Var J [ A N ] = ( E J [ A N ] ) 2 E J [ A N 2 ] − ( E J [ A N ] ) 2 N → ∞ 0
Strong Self-Averaging: R A ( N ) = O ( N − 1 ) R_A(N) = \mathcal{O}(N^{-1}) R A ( N ) = O ( N − 1 ) .
Weak Self-Averaging: R A ( N ) = O ( N − α ) R_A(N) = \mathcal{O}(N^{-\alpha}) R A ( N ) = O ( N − α ) with 0 < α < 1 0 < \alpha < 1 0 < α < 1 (typical at critical points).
Non-Self-Averaging: R A ( N ) = O ( 1 ) R_A(N) = \mathcal{O}(1) R A ( N ) = O ( 1 ) as N → ∞ N \to \infty N → ∞ (signals broken ergodicity or replica symmetry breaking).
When averaging thermodynamic quantities over disorder D = { x i , y i } i = 1 n \mathcal{D} = \{\mathbf{x}_i, y_i\}_{i=1}^n D = { x i , y i } i = 1 n or random weights W \mathbf{W} W :
The disorder degrees of freedom fluctuate on the same timescale as the system variables:
F a n n = − 1 β ln E D [ Z ( D ) ] = − 1 β ln ∫ d D P ( D ) ∫ d w e − β H ( w ; D ) F_{\mathrm{ann}} = -\frac{1}{\beta} \ln \mathbb{E}_{\mathcal{D}}[Z(\mathcal{D})] = -\frac{1}{\beta} \ln \int d\mathcal{D} P(\mathcal{D}) \int d\mathbf{w} \, e^{-\beta \mathcal{H}(\mathbf{w}; \mathcal{D})} F ann = − β 1 ln E D [ Z ( D )] = − β 1 ln ∫ d D P ( D ) ∫ d w e − β H ( w ; D )
The disorder is fixed permanently, and the system reaches thermal equilibrium for that specific realization:
F q u e n c h e d = − 1 β E D [ ln Z ( D ) ] = − 1 β ∫ d D P ( D ) ln ( ∫ d w e − β H ( w ; D ) ) F_{\mathrm{quenched}} = -\frac{1}{\beta} \mathbb{E}_{\mathcal{D}}[\ln Z(\mathcal{D})] = -\frac{1}{\beta} \int d\mathcal{D} P(\mathcal{D}) \ln \left( \int d\mathbf{w} \, e^{-\beta \mathcal{H}(\mathbf{w}; \mathcal{D})} \right) F quenched = − β 1 E D [ ln Z ( D )] = − β 1 ∫ d D P ( D ) ln ( ∫ d w e − β H ( w ; D ) )
By Jensen's inequality, since the logarithm is strictly concave:
E [ ln Z ] ≤ ln E [ Z ] ⟹ F q u e n c h e d ≥ F a n n \mathbb{E}[\ln Z] \le \ln \mathbb{E}[Z] \implies F_{\mathrm{quenched}} \ge F_{\mathrm{ann}} E [ ln Z ] ≤ ln E [ Z ] ⟹ F quenched ≥ F ann
In deep learning, the dataset D \mathcal{D} D and the random initialization W 0 \mathbf{W}_0 W 0 act as quenched disorder . Because the training loss is self-averaging in the wide limit, the quenched free energy equals the typical free energy of a single randomly initialized network.
In 1995, Radford Neal proved that single-hidden-layer Bayesian neural networks converge to Gaussian Processes as width N → ∞ N \to \infty N → ∞ . In 2018, Lee et al. and Matthews et al. extended this result to deep multi-layer architectures.
Consider an L L L -hidden-layer fully connected neural network defined recursively:
f i ( 1 ) ( x ) = ∑ j = 1 d 0 W i j ( 1 ) x j + b i ( 1 ) h i ( l ) ( x ) = σ ( f i ( l ) ( x ) ) , l = 1 , … , L f i ( l + 1 ) ( x ) = σ w N l ∑ j = 1 N l W i j ( l + 1 ) h j ( l ) ( x ) + σ b b i ( l + 1 ) \begin{aligned}
f^{(1)}_i(\mathbf{x}) &= \sum_{j=1}^{d_0} W^{(1)}_{ij} x_j + b^{(1)}_i \\
h^{(l)}_i(\mathbf{x}) &= \sigma\left( f^{(l)}_i(\mathbf{x}) \right), \quad l = 1, \dots, L \\
f^{(l+1)}_i(\mathbf{x}) &= \frac{\sigma_w}{\sqrt{N_l}} \sum_{j=1}^{N_l} W^{(l+1)}_{ij} h^{(l)}_j(\mathbf{x}) + \sigma_b b^{(l+1)}_i
\end{aligned} f i ( 1 ) ( x ) h i ( l ) ( x ) f i ( l + 1 ) ( x ) = j = 1 ∑ d 0 W ij ( 1 ) x j + b i ( 1 ) = σ ( f i ( l ) ( x ) ) , l = 1 , … , L = N l σ w j = 1 ∑ N l W ij ( l + 1 ) h j ( l ) ( x ) + σ b b i ( l + 1 )
Where:
x ∈ R d 0 \mathbf{x} \in \mathbb{R}^{d_0} x ∈ R d 0 is the input vector.
N l N_l N l is the width (number of neurons) of layer l l l .
W i j ( l ) ∼ i . i . d . N ( 0 , 1 ) W^{(l)}_{ij} \overset{\mathrm{i.i.d.}}{\sim} \mathcal{N}(0, 1) W ij ( l ) ∼ i.i.d. N ( 0 , 1 ) are Gaussian weights scaled by σ w N l \frac{\sigma_w}{\sqrt{N_l}} N l σ w .
b i ( l ) ∼ i . i . d . N ( 0 , 1 ) b^{(l)}_i \overset{\mathrm{i.i.d.}}{\sim} \mathcal{N}(0, 1) b i ( l ) ∼ i.i.d. N ( 0 , 1 ) are Gaussian biases scaled by σ b \sigma_b σ b .
σ : R → R \sigma: \mathbb{R} \to \mathbb{R} σ : R → R is a non-linear activation function (e.g., ReLU, GeLU, erf).
We prove by induction on layer index l l l that for any finite collection of inputs { x 1 , … , x k } \{\mathbf{x}_1, \dots, \mathbf{x}_k\} { x 1 , … , x k } , the joint pre-activations ( f i ( l ) ( x 1 ) , … , f i ( l ) ( x k ) ) \left( f^{(l)}_i(\mathbf{x}_1), \dots, f^{(l)}_i(\mathbf{x}_k) \right) ( f i ( l ) ( x 1 ) , … , f i ( l ) ( x k ) ) converge in distribution to a zero-mean multivariate Gaussian as N 1 , … , N l − 1 → ∞ N_1, \dots, N_{l-1} \to \infty N 1 , … , N l − 1 → ∞ .
For any input x \mathbf{x} x , the pre-activation is:
f i ( 1 ) ( x ) = ∑ j = 1 d 0 W i j ( 1 ) x j + σ b b i ( 1 ) f^{(1)}_i(\mathbf{x}) = \sum_{j=1}^{d_0} W^{(1)}_{ij} x_j + \sigma_b b^{(1)}_i f i ( 1 ) ( x ) = j = 1 ∑ d 0 W ij ( 1 ) x j + σ b b i ( 1 )
Since W i j ( 1 ) W^{(1)}_{ij} W ij ( 1 ) and b i ( 1 ) b^{(1)}_i b i ( 1 ) are independent Gaussians, f i ( 1 ) ( x ) f^{(1)}_i(\mathbf{x}) f i ( 1 ) ( x ) is an exact linear combination of independent zero-mean Gaussians. For any two inputs x , x ′ \mathbf{x}, \mathbf{x}' x , x ′ :
E [ f i ( 1 ) ( x ) ] = 0 \mathbb{E}[f^{(1)}_i(\mathbf{x})] = 0 E [ f i ( 1 ) ( x )] = 0
K ( 1 ) ( x , x ′ ) ≡ E [ f i ( 1 ) ( x ) f i ( 1 ) ( x ′ ) ] = ∑ j = 1 d 0 ∑ k = 1 d 0 x j x k ′ E [ W i j ( 1 ) W i k ( 1 ) ] + σ b 2 E [ b i ( 1 ) b i ( 1 ) ] = σ w 2 d 0 x ⊤ x ′ + σ b 2 \begin{aligned}
\mathcal{K}^{(1)}(\mathbf{x}, \mathbf{x}') &\equiv \mathbb{E}\left[ f^{(1)}_i(\mathbf{x}) f^{(1)}_i(\mathbf{x}') \right] \\
&= \sum_{j=1}^{d_0} \sum_{k=1}^{d_0} x_j x'_k \, \mathbb{E}[W^{(1)}_{ij} W^{(1)}_{ik}] + \sigma_b^2 \mathbb{E}[b^{(1)}_i b^{(1)}_i] \\
&= \frac{\sigma_w^2}{d_0} \mathbf{x}^\top \mathbf{x}' + \sigma_b^2
\end{aligned} K ( 1 ) ( x , x ′ ) ≡ E [ f i ( 1 ) ( x ) f i ( 1 ) ( x ′ ) ] = j = 1 ∑ d 0 k = 1 ∑ d 0 x j x k ′ E [ W ij ( 1 ) W ik ( 1 ) ] + σ b 2 E [ b i ( 1 ) b i ( 1 ) ] = d 0 σ w 2 x ⊤ x ′ + σ b 2
For distinct neurons i ≠ i ′ i \neq i' i = i ′ , E [ f i ( 1 ) ( x ) f i ′ ( 1 ) ( x ′ ) ] = 0 \mathbb{E}[f^{(1)}_i(\mathbf{x}) f^{(1)}_{i'}(\mathbf{x}')] = 0 E [ f i ( 1 ) ( x ) f i ′ ( 1 ) ( x ′ )] = 0 . Thus, f i ( 1 ) ∼ G P ( 0 , K ( 1 ) ) f^{(1)}_i \sim \mathcal{GP}(0, \mathcal{K}^{(1)}) f i ( 1 ) ∼ G P ( 0 , K ( 1 ) ) independently for each i i i .
Assume that as N l − 1 → ∞ N_{l-1} \to \infty N l − 1 → ∞ , the pre-activations ( f 1 ( l ) , … , f N l ( l ) ) \left( f^{(l)}_1, \dots, f^{(l)}_{N_l} \right) ( f 1 ( l ) , … , f N l ( l ) ) are i.i.d. draws from a zero-mean Gaussian Process with covariance K ( l ) ( x , x ′ ) \mathcal{K}^{(l)}(\mathbf{x}, \mathbf{x}') K ( l ) ( x , x ′ ) .
Conditioned on the previous layer activations h j ( l ) ( x ) = σ ( f j ( l ) ( x ) ) h^{(l)}_j(\mathbf{x}) = \sigma(f^{(l)}_j(\mathbf{x})) h j ( l ) ( x ) = σ ( f j ( l ) ( x )) , the pre-activation of neuron i i i at layer l + 1 l+1 l + 1 is:
f i ( l + 1 ) ( x ) = σ w N l ∑ j = 1 N l W i j ( l + 1 ) h j ( l ) ( x ) + σ b b i ( l + 1 ) f^{(l+1)}_i(\mathbf{x}) = \frac{\sigma_w}{\sqrt{N_l}} \sum_{j=1}^{N_l} W^{(l+1)}_{ij} h^{(l)}_j(\mathbf{x}) + \sigma_b b^{(l+1)}_i f i ( l + 1 ) ( x ) = N l σ w j = 1 ∑ N l W ij ( l + 1 ) h j ( l ) ( x ) + σ b b i ( l + 1 )
Conditioned on h ( l ) h^{(l)} h ( l ) , f i ( l + 1 ) ( x ) f^{(l+1)}_i(\mathbf{x}) f i ( l + 1 ) ( x ) is a sum of N l N_l N l independent random terms:
ζ j ( x ) ≡ σ w N l W i j ( l + 1 ) h j ( l ) ( x ) \zeta_j(\mathbf{x}) \equiv \frac{\sigma_w}{\sqrt{N_l}} W^{(l+1)}_{ij} h^{(l)}_j(\mathbf{x}) ζ j ( x ) ≡ N l σ w W ij ( l + 1 ) h j ( l ) ( x )
The conditional mean is zero: E [ ζ j ( x ) ∣ h ( l ) ] = 0 \mathbb{E}[\zeta_j(\mathbf{x}) \mid h^{(l)}] = 0 E [ ζ j ( x ) ∣ h ( l ) ] = 0 . The conditional covariance is:
Cov ( f i ( l + 1 ) ( x ) , f i ( l + 1 ) ( x ′ ) | h ( l ) ) = σ b 2 + σ w 2 N l ∑ j = 1 N l ∑ k = 1 N l h j ( l ) ( x ) h k ( l ) ( x ′ ) E [ W i j ( l + 1 ) W i k ( l + 1 ) ] = σ b 2 + σ w 2 ( 1 N l ∑ j = 1 N l h j ( l ) ( x ) h j ( l ) ( x ′ ) ) = σ b 2 + σ w 2 ( 1 N l ∑ j = 1 N l σ ( f j ( l ) ( x ) ) σ ( f j ( l ) ( x ′ ) ) ) \begin{aligned}
\operatorname{Cov}\left( f^{(l+1)}_i(\mathbf{x}), f^{(l+1)}_i(\mathbf{x}') \,\middle|\, h^{(l)} \right) &= \sigma_b^2 + \frac{\sigma_w^2}{N_l} \sum_{j=1}^{N_l} \sum_{k=1}^{N_l} h^{(l)}_j(\mathbf{x}) h^{(l)}_k(\mathbf{x}') \, \mathbb{E}\left[ W^{(l+1)}_{ij} W^{(l+1)}_{ik} \right] \\
&= \sigma_b^2 + \sigma_w^2 \left( \frac{1}{N_l} \sum_{j=1}^{N_l} h^{(l)}_j(\mathbf{x}) h^{(l)}_j(\mathbf{x}') \right) \\
&= \sigma_b^2 + \sigma_w^2 \left( \frac{1}{N_l} \sum_{j=1}^{N_l} \sigma(f^{(l)}_j(\mathbf{x})) \sigma(f^{(l)}_j(\mathbf{x}')) \right)
\end{aligned} Cov ( f i ( l + 1 ) ( x ) , f i ( l + 1 ) ( x ′ ) h ( l ) ) = σ b 2 + N l σ w 2 j = 1 ∑ N l k = 1 ∑ N l h j ( l ) ( x ) h k ( l ) ( x ′ ) E [ W ij ( l + 1 ) W ik ( l + 1 ) ] = σ b 2 + σ w 2 ( N l 1 j = 1 ∑ N l h j ( l ) ( x ) h j ( l ) ( x ′ ) ) = σ b 2 + σ w 2 ( N l 1 j = 1 ∑ N l σ ( f j ( l ) ( x )) σ ( f j ( l ) ( x ′ )) )
By the Strong Law of Large Numbers , as the width N l → ∞ N_l \to \infty N l → ∞ , the empirical average over neurons converges almost surely to the statistical expectation:
1 N l ∑ j = 1 N l σ ( f j ( l ) ( x ) ) σ ( f j ( l ) ( x ′ ) ) → a.s. E f ( l ) ∼ G P ( 0 , K ( l ) ) [ σ ( f ( l ) ( x ) ) σ ( f ( l ) ( x ′ ) ) ] \frac{1}{N_l} \sum_{j=1}^{N_l} \sigma(f^{(l)}_j(\mathbf{x})) \sigma(f^{(l)}_j(\mathbf{x}')) \xrightarrow{\text{a.s.}} \mathbb{E}_{f^{(l)} \sim \mathcal{GP}(0, \mathcal{K}^{(l)})}\left[ \sigma(f^{(l)}(\mathbf{x})) \sigma(f^{(l)}(\mathbf{x}')) \right] N l 1 j = 1 ∑ N l σ ( f j ( l ) ( x )) σ ( f j ( l ) ( x ′ )) a.s. E f ( l ) ∼ G P ( 0 , K ( l ) ) [ σ ( f ( l ) ( x )) σ ( f ( l ) ( x ′ )) ]
By the Multidimensional Central Limit Theorem , f i ( l + 1 ) ( x ) f^{(l+1)}_i(\mathbf{x}) f i ( l + 1 ) ( x ) converges in distribution to an unconditional zero-mean Gaussian process f i ( l + 1 ) ∼ G P ( 0 , K ( l + 1 ) ) f^{(l+1)}_i \sim \mathcal{GP}(0, \mathcal{K}^{(l+1)}) f i ( l + 1 ) ∼ G P ( 0 , K ( l + 1 ) ) with recursive kernel:
NNGP Kernel Master Recursion Formula
K ( l + 1 ) ( x , x ′ ) = σ b 2 + σ w 2 T σ ( K ( l ) ( x , x ) , K ( l ) ( x ′ , x ′ ) , K ( l ) ( x , x ′ ) ) \mathcal{K}^{(l+1)}(\mathbf{x}, \mathbf{x}') = \sigma_b^2 + \sigma_w^2 \mathcal{T}_\sigma\left( \mathcal{K}^{(l)}(\mathbf{x}, \mathbf{x}), \mathcal{K}^{(l)}(\mathbf{x}', \mathbf{x}'), \mathcal{K}^{(l)}(\mathbf{x}, \mathbf{x}') \right) K ( l + 1 ) ( x , x ′ ) = σ b 2 + σ w 2 T σ ( K ( l ) ( x , x ) , K ( l ) ( x ′ , x ′ ) , K ( l ) ( x , x ′ ) ) where the functional map T σ \mathcal{T}_\sigma T σ is defined as:
T σ ( K 11 , K 22 , K 12 ) ≡ ∫ R 2 σ ( u ) σ ( v ) exp ( − 1 2 ( u v ) ⊤ ( K 11 K 12 K 12 K 22 ) − 1 ( u v ) ) 2 π K 11 K 22 − K 12 2 d u d v \mathcal{T}_\sigma(K_{11}, K_{22}, K_{12}) \equiv \int_{\mathbb{R}^2} \sigma(u) \sigma(v) \, \frac{\exp\left( -\frac{1}{2} \begin{pmatrix} u \\ v \end{pmatrix}^\top \begin{pmatrix} K_{11} & K_{12} \\ K_{12} & K_{22} \end{pmatrix}^{-1} \begin{pmatrix} u \\ v \end{pmatrix} \right)}{2\pi \sqrt{K_{11} K_{22} - K_{12}^2}} \, du \, dv T σ ( K 11 , K 22 , K 12 ) ≡ ∫ R 2 σ ( u ) σ ( v ) 2 π K 11 K 22 − K 12 2 exp ( − 2 1 ( u v ) ⊤ ( K 11 K 12 K 12 K 22 ) − 1 ( u v ) ) d u d v
For the Rectified Linear Unit (ReLU) activation σ ( z ) = max ( 0 , z ) \sigma(z) = \max(0, z) σ ( z ) = max ( 0 , z ) , Cho and Saul (2009) derived the exact closed-form evaluation of T R e L U \mathcal{T}_{\mathrm{ReLU}} T ReLU .
Let u , v ∼ N ( 0 , ( K x x K x x ′ K x x ′ K x ′ x ′ ) ) u, v \sim \mathcal{N}\left( \mathbf{0}, \begin{pmatrix} K_{xx} & K_{xx'} \\ K_{xx'} & K_{x'x'} \end{pmatrix} \right) u , v ∼ N ( 0 , ( K xx K x x ′ K x x ′ K x ′ x ′ ) ) . Define the correlation angle:
θ ≡ arccos ( K x x ′ K x x K x ′ x ′ ) , θ ∈ [ 0 , π ] \theta \equiv \arccos\left( \frac{K_{xx'}}{\sqrt{K_{xx} K_{x'x'}}} \right), \quad \theta \in [0, \pi] θ ≡ arccos ( K xx K x ′ x ′ K x x ′ ) , θ ∈ [ 0 , π ]
Using polar transformation u = K x x r cos ϕ u = \sqrt{K_{xx}} r \cos \phi u = K xx r cos ϕ , v = K x ′ x ′ r cos ( ϕ − θ ) v = \sqrt{K_{x'x'}} r \cos(\phi - \theta) v = K x ′ x ′ r cos ( ϕ − θ ) :
T R e L U ( K x x , K x ′ x ′ , K x x ′ ) = K x x K x ′ x ′ 2 π [ sin θ + ( π − θ ) cos θ ] = K x x K x ′ x ′ 2 π [ 1 − ( K x x ′ K x x K x ′ x ′ ) 2 + ( π − arccos K x x ′ K x x K x ′ x ′ ) K x x ′ K x x K x ′ x ′ ] \begin{aligned}
\mathcal{T}_{\mathrm{ReLU}}(K_{xx}, K_{x'x'}, K_{xx'}) &= \frac{\sqrt{K_{xx} K_{x'x'}}}{2\pi} \left[ \sin \theta + (\pi - \theta) \cos \theta \right] \\
&= \frac{\sqrt{K_{xx} K_{x'x'}}}{2\pi} \left[ \sqrt{1 - \left(\frac{K_{xx'}}{\sqrt{K_{xx} K_{x'x'}}}\right)^2} + \left( \pi - \arccos\frac{K_{xx'}}{\sqrt{K_{xx} K_{x'x'}}} \right) \frac{K_{xx'}}{\sqrt{K_{xx} K_{x'x'}}} \right]
\end{aligned} T ReLU ( K xx , K x ′ x ′ , K x x ′ ) = 2 π K xx K x ′ x ′ [ sin θ + ( π − θ ) cos θ ] = 2 π K xx K x ′ x ′ 1 − ( K xx K x ′ x ′ K x x ′ ) 2 + ( π − arccos K xx K x ′ x ′ K x x ′ ) K xx K x ′ x ′ K x x ′
For the derivative kernel K ˙ ( l ) ( x , x ′ ) ≡ σ w 2 E [ σ ′ ( u ) σ ′ ( v ) ] \dot{\mathcal{K}}^{(l)}(\mathbf{x}, \mathbf{x}') \equiv \sigma_w^2 \mathbb{E}[\sigma'(u) \sigma'(v)] K ˙ ( l ) ( x , x ′ ) ≡ σ w 2 E [ σ ′ ( u ) σ ′ ( v )] (where σ ′ ( z ) = Θ ( z ) \sigma'(z) = \Theta(z) σ ′ ( z ) = Θ ( z ) is the Heaviside step function):
T ˙ R e L U ( K x x , K x ′ x ′ , K x x ′ ) = 1 2 π ( π − θ ) = 1 2 π ( π − arccos K x x ′ K x x K x ′ x ′ ) \dot{\mathcal{T}}_{\mathrm{ReLU}}(K_{xx}, K_{x'x'}, K_{xx'}) = \frac{1}{2\pi} (\pi - \theta) = \frac{1}{2\pi} \left( \pi - \arccos\frac{K_{xx'}}{\sqrt{K_{xx} K_{x'x'}}} \right) T ˙ ReLU ( K xx , K x ′ x ′ , K x x ′ ) = 2 π 1 ( π − θ ) = 2 π 1 ( π − arccos K xx K x ′ x ′ K x x ′ )
While the NNGP describes Bayesian neural networks at initialization, real neural networks are trained with gradient descent. Jacot, Gabriel, and Hongler (NeurIPS 2018) discovered that in the infinite-width limit, gradient descent dynamics become entirely linear and analytically solvable through the Neural Tangent Kernel (NTK) .
d f ( x test ) d t = − Θ ( x test , X train ) ( f ( X train ) − y ) \frac{df(x_{\text{test}})}{dt} = -\Theta(x_{\text{test}}, X_{\text{train}}) \left( f(X_{\text{train}}) - y \right) d t df ( x test ) = − Θ ( x test , X train ) ( f ( X train ) − y )
Let f ( x ; θ ) f(\mathbf{x}; \boldsymbol{\theta}) f ( x ; θ ) be the neural network output parameterized by θ ∈ R P \boldsymbol{\theta} \in \mathbb{R}^P θ ∈ R P . We train on a dataset D = { ( x i , y i ) } i = 1 n \mathcal{D} = \{(\mathbf{x}_i, y_i)\}_{i=1}^n D = {( x i , y i ) } i = 1 n with Mean Squared Error (MSE) loss:
L ( θ ) = 1 2 ∑ i = 1 n ( f ( x i ; θ ) − y i ) 2 \mathcal{L}(\boldsymbol{\theta}) = \frac{1}{2} \sum_{i=1}^n \left( f(\mathbf{x}_i; \boldsymbol{\theta}) - y_i \right)^2 L ( θ ) = 2 1 i = 1 ∑ n ( f ( x i ; θ ) − y i ) 2
Under continuous-time gradient descent (d θ t d t = − η ∇ θ L ( θ t ) \frac{d\boldsymbol{\theta}_t}{dt} = -\eta \nabla_{\boldsymbol{\theta}} \mathcal{L}(\boldsymbol{\theta}_t) d t d θ t = − η ∇ θ L ( θ t ) with learning rate η \eta η ):
d θ t d t = − η ∑ i = 1 n ( f ( x i ; θ t ) − y i ) ∇ θ f ( x i ; θ t ) \frac{d\boldsymbol{\theta}_t}{dt} = -\eta \sum_{i=1}^n \left( f(\mathbf{x}_i; \boldsymbol{\theta}_t) - y_i \right) \nabla_{\boldsymbol{\theta}} f(\mathbf{x}_i; \boldsymbol{\theta}_t) d t d θ t = − η i = 1 ∑ n ( f ( x i ; θ t ) − y i ) ∇ θ f ( x i ; θ t )
By the multivariate chain rule, the time derivative of the network output at an arbitrary query point x \mathbf{x} x is:
d f ( x ; θ t ) d t = ( ∇ θ f ( x ; θ t ) ) ⊤ d θ t d t = − η ∑ i = 1 n [ ∇ θ f ( x ; θ t ) ⊤ ∇ θ f ( x i ; θ t ) ] ( f ( x i ; θ t ) − y i ) \begin{aligned}
\frac{d f(\mathbf{x}; \boldsymbol{\theta}_t)}{dt} &= \left( \nabla_{\boldsymbol{\theta}} f(\mathbf{x}; \boldsymbol{\theta}_t) \right)^\top \frac{d\boldsymbol{\theta}_t}{dt} \\
&= -\eta \sum_{i=1}^n \left[ \nabla_{\boldsymbol{\theta}} f(\mathbf{x}; \boldsymbol{\theta}_t)^\top \nabla_{\boldsymbol{\theta}} f(\mathbf{x}_i; \boldsymbol{\theta}_t) \right] \left( f(\mathbf{x}_i; \boldsymbol{\theta}_t) - y_i \right)
\end{aligned} d t df ( x ; θ t ) = ( ∇ θ f ( x ; θ t ) ) ⊤ d t d θ t = − η i = 1 ∑ n [ ∇ θ f ( x ; θ t ) ⊤ ∇ θ f ( x i ; θ t ) ] ( f ( x i ; θ t ) − y i )
Definition: Empirical Neural Tangent Kernel
The empirical Neural Tangent Kernel (NTK) at time t t t is the inner product of network gradients in parameter space:
Θ ^ t ( x , x ′ ) ≡ ⟨ ∇ θ f ( x ; θ t ) , ∇ θ f ( x ′ ; θ t ) ⟩ = ∑ p = 1 P ∂ f ( x ; θ t ) ∂ θ p ∂ f ( x ′ ; θ t ) ∂ θ p \hat{\Theta}_t(\mathbf{x}, \mathbf{x}') \equiv \left\langle \nabla_{\boldsymbol{\theta}} f(\mathbf{x}; \boldsymbol{\theta}_t), \nabla_{\boldsymbol{\theta}} f(\mathbf{x}'; \boldsymbol{\theta}_t) \right\rangle = \sum_{p=1}^P \frac{\partial f(\mathbf{x}; \boldsymbol{\theta}_t)}{\partial \theta_p} \frac{\partial f(\mathbf{x}'; \boldsymbol{\theta}_t)}{\partial \theta_p} Θ ^ t ( x , x ′ ) ≡ ⟨ ∇ θ f ( x ; θ t ) , ∇ θ f ( x ′ ; θ t ) ⟩ = p = 1 ∑ P ∂ θ p ∂ f ( x ; θ t ) ∂ θ p ∂ f ( x ′ ; θ t )
In vector notation across the training set X ∈ R n × d 0 \mathbf{X} \in \mathbb{R}^{n \times d_0} X ∈ R n × d 0 with predictions f t = f ( X ; θ t ) ∈ R n \mathbf{f}_t = f(\mathbf{X}; \boldsymbol{\theta}_t) \in \mathbb{R}^n f t = f ( X ; θ t ) ∈ R n and labels y ∈ R n \mathbf{y} \in \mathbb{R}^n y ∈ R n :
d f t d t = − η Θ ^ t ( X , X ) ( f t − y ) \frac{d \mathbf{f}_t}{dt} = -\eta \hat{\boldsymbol{\Theta}}_t(\mathbf{X}, \mathbf{X}) (\mathbf{f}_t - \mathbf{y}) d t d f t = − η Θ ^ t ( X , X ) ( f t − y )
As the widths N 1 , … , N L → ∞ N_1, \dots, N_L \to \infty N 1 , … , N L → ∞ :
The empirical kernel converges in probability to a deterministic, invariant kernel Θ ∞ \mathbf{\Theta}_\infty Θ ∞ :
Θ ^ 0 ( x , x ′ ) → P Θ ∞ ( x , x ′ ) as N → ∞ \hat{\Theta}_0(\mathbf{x}, \mathbf{x}') \xrightarrow{P} \Theta_\infty(\mathbf{x}, \mathbf{x}') \quad \text{as } N \to \infty Θ ^ 0 ( x , x ′ ) P Θ ∞ ( x , x ′ ) as N → ∞
Throughout gradient descent training, the parameters move by at most ∥ θ t − θ 0 ∥ = O ( 1 / N ) \|\boldsymbol{\theta}_t - \boldsymbol{\theta}_0\| = \mathcal{O}(1/\sqrt{N}) ∥ θ t − θ 0 ∥ = O ( 1/ N ) . The relative change in the empirical tangent kernel is strictly bounded:
sup t ≥ 0 ∥ Θ ^ t − Θ ^ 0 ∥ F = O ( 1 N ) → N → ∞ 0 \sup_{t \ge 0} \left\| \hat{\boldsymbol{\Theta}}_t - \hat{\boldsymbol{\Theta}}_0 \right\|_F = \mathcal{O}\left(\frac{1}{\sqrt{N}}\right) \xrightarrow{N \to \infty} 0 t ≥ 0 sup Θ ^ t − Θ ^ 0 F = O ( N 1 ) N → ∞ 0
Because Θ ^ t ≡ Θ ∞ \hat{\boldsymbol{\Theta}}_t \equiv \mathbf{\Theta}_\infty Θ ^ t ≡ Θ ∞ is constant in time, the non-linear gradient flow reduces to a linear ordinary differential equation :
d f t d t = − η Θ ∞ ( f t − y ) \frac{d \mathbf{f}_t}{dt} = -\eta \mathbf{\Theta}_\infty (\mathbf{f}_t - \mathbf{y}) d t d f t = − η Θ ∞ ( f t − y )
Subtracting y \mathbf{y} y from both sides:
d ( f t − y ) d t = − η Θ ∞ ( f t − y ) ⟹ f t − y = exp ( − η Θ ∞ t ) ( f 0 − y ) \frac{d(\mathbf{f}_t - \mathbf{y})}{dt} = -\eta \mathbf{\Theta}_\infty (\mathbf{f}_t - \mathbf{y}) \implies \mathbf{f}_t - \mathbf{y} = \exp\left( -\eta \mathbf{\Theta}_\infty t \right) (\mathbf{f}_0 - \mathbf{y}) d t d ( f t − y ) = − η Θ ∞ ( f t − y ) ⟹ f t − y = exp ( − η Θ ∞ t ) ( f 0 − y )
f t ( X train ) = y + e − η Θ train t ( f 0 ( X train ) − y ) f_t(X_{\text{train}}) = y + e^{-\eta \Theta_{\text{train}} t} (f_0(X_{\text{train}}) - y) f t ( X train ) = y + e − η Θ train t ( f 0 ( X train ) − y )
At convergence (t → ∞ t \to \infty t → ∞ ), assuming Θ ∞ ( X , X ) \mathbf{\Theta}_\infty(\mathbf{X}, \mathbf{X}) Θ ∞ ( X , X ) is strictly positive definite:
Theorem: Closed-Form Infinite-Width Predictor
f ∞ ( x ∗ ) = f 0 ( x ∗ ) + Θ ∞ ( x ∗ , X ) Θ ∞ ( X , X ) − 1 ( y − f 0 ( X ) ) f_\infty(\mathbf{x}^*) = f_0(\mathbf{x}^*) + \mathbf{\Theta}_\infty(\mathbf{x}^*, \mathbf{X}) \mathbf{\Theta}_\infty(\mathbf{X}, \mathbf{X})^{-1} \left( \mathbf{y} - f_0(\mathbf{X}) \right) f ∞ ( x ∗ ) = f 0 ( x ∗ ) + Θ ∞ ( x ∗ , X ) Θ ∞ ( X , X ) − 1 ( y − f 0 ( X ) ) Under Gaussian initialization f 0 ∼ G P ( 0 , K N N G P ) f_0 \sim \mathcal{GP}(0, \mathcal{K}_{\mathrm{NNGP}}) f 0 ∼ G P ( 0 , K NNGP ) , the ensemble prediction is:
E θ 0 [ f ∞ ( x ∗ ) ] = Θ ∞ ( x ∗ , X ) Θ ∞ ( X , X ) − 1 y \mathbb{E}_{\boldsymbol{\theta}_0}[f_\infty(\mathbf{x}^*)] = \mathbf{\Theta}_\infty(\mathbf{x}^*, \mathbf{X}) \mathbf{\Theta}_\infty(\mathbf{X}, \mathbf{X})^{-1} \mathbf{y} E θ 0 [ f ∞ ( x ∗ )] = Θ ∞ ( x ∗ , X ) Θ ∞ ( X , X ) − 1 y
We derive the exact recursive expression for Θ ( L + 1 ) ( x , x ′ ) \Theta^{(L+1)}(\mathbf{x}, \mathbf{x}') Θ ( L + 1 ) ( x , x ′ ) across hidden layers.
Recall the parameter set θ = ⋃ l = 1 L + 1 { W ( l ) , b ( l ) } \boldsymbol{\theta} = \bigcup_{l=1}^{L+1} \{ \mathbf{W}^{(l)}, \mathbf{b}^{(l)} \} θ = ⋃ l = 1 L + 1 { W ( l ) , b ( l ) } . The empirical NTK decomposes as a sum of layer-wise contributions:
Θ ^ ( L + 1 ) ( x , x ′ ) = ∑ l = 1 L + 1 [ ⟨ ∂ f ( x ) ∂ W ( l ) , ∂ f ( x ′ ) ∂ W ( l ) ⟩ + ⟨ ∂ f ( x ) ∂ b ( l ) , ∂ f ( x ′ ) ∂ b ( l ) ⟩ ] \hat{\Theta}^{(L+1)}(\mathbf{x}, \mathbf{x}') = \sum_{l=1}^{L+1} \left[ \left\langle \frac{\partial f(\mathbf{x})}{\partial \mathbf{W}^{(l)}}, \frac{\partial f(\mathbf{x}')}{\partial \mathbf{W}^{(l)}} \right\rangle + \left\langle \frac{\partial f(\mathbf{x})}{\partial \mathbf{b}^{(l)}}, \frac{\partial f(\mathbf{x}')}{\partial \mathbf{b}^{(l)}} \right\rangle \right] Θ ^ ( L + 1 ) ( x , x ′ ) = l = 1 ∑ L + 1 [ ⟨ ∂ W ( l ) ∂ f ( x ) , ∂ W ( l ) ∂ f ( x ′ ) ⟩ + ⟨ ∂ b ( l ) ∂ f ( x ) , ∂ b ( l ) ∂ f ( x ′ ) ⟩ ]
Let f ( x ) ≡ f ( L + 1 ) ( x ) f(\mathbf{x}) \equiv f^{(L+1)}(\mathbf{x}) f ( x ) ≡ f ( L + 1 ) ( x ) . By backpropagation:
∂ f ( x ) ∂ W i j ( l + 1 ) = ∂ f ( x ) ∂ f i ( l + 1 ) ( x ) ∂ f i ( l + 1 ) ( x ) ∂ W i j ( l + 1 ) = δ i ( l + 1 ) ( x ) σ w N l h j ( l ) ( x ) \frac{\partial f(\mathbf{x})}{\partial W^{(l+1)}_{ij}} = \frac{\partial f(\mathbf{x})}{\partial f^{(l+1)}_i(\mathbf{x})} \frac{\partial f^{(l+1)}_i(\mathbf{x})}{\partial W^{(l+1)}_{ij}} = \delta^{(l+1)}_i(\mathbf{x}) \frac{\sigma_w}{\sqrt{N_l}} h^{(l)}_j(\mathbf{x}) ∂ W ij ( l + 1 ) ∂ f ( x ) = ∂ f i ( l + 1 ) ( x ) ∂ f ( x ) ∂ W ij ( l + 1 ) ∂ f i ( l + 1 ) ( x ) = δ i ( l + 1 ) ( x ) N l σ w h j ( l ) ( x )
where δ i ( l ) ( x ) ≡ ∂ f ( x ) ∂ f i ( l ) ( x ) \delta^{(l)}_i(\mathbf{x}) \equiv \frac{\partial f(\mathbf{x})}{\partial f^{(l)}_i(\mathbf{x})} δ i ( l ) ( x ) ≡ ∂ f i ( l ) ( x ) ∂ f ( x ) . The backward recursion is:
δ j ( l ) ( x ) = ∑ k = 1 N l + 1 δ k ( l + 1 ) ( x ) σ w N l W k j ( l + 1 ) σ ′ ( f j ( l ) ( x ) ) \delta^{(l)}_j(\mathbf{x}) = \sum_{k=1}^{N_{l+1}} \delta^{(l+1)}_k(\mathbf{x}) \frac{\sigma_w}{\sqrt{N_l}} W^{(l+1)}_{kj} \sigma'\left( f^{(l)}_j(\mathbf{x}) \right) δ j ( l ) ( x ) = k = 1 ∑ N l + 1 δ k ( l + 1 ) ( x ) N l σ w W k j ( l + 1 ) σ ′ ( f j ( l ) ( x ) )
Evaluating the inner product for weight matrix W ( l + 1 ) \mathbf{W}^{(l+1)} W ( l + 1 ) :
⟨ ∂ f ( x ) ∂ W ( l + 1 ) , ∂ f ( x ′ ) ∂ W ( l + 1 ) ⟩ = ∑ i = 1 N l + 1 ∑ j = 1 N l ( δ i ( l + 1 ) ( x ) σ w N l h j ( l ) ( x ) ) ( δ i ( l + 1 ) ( x ′ ) σ w N l h j ( l ) ( x ′ ) ) = σ w 2 ( ∑ i = 1 N l + 1 δ i ( l + 1 ) ( x ) δ i ( l + 1 ) ( x ′ ) ) ( 1 N l ∑ j = 1 N l h j ( l ) ( x ) h j ( l ) ( x ′ ) ) \begin{aligned}
\left\langle \frac{\partial f(\mathbf{x})}{\partial \mathbf{W}^{(l+1)}}, \frac{\partial f(\mathbf{x}')}{\partial \mathbf{W}^{(l+1)}} \right\rangle &= \sum_{i=1}^{N_{l+1}} \sum_{j=1}^{N_l} \left( \delta^{(l+1)}_i(\mathbf{x}) \frac{\sigma_w}{\sqrt{N_l}} h^{(l)}_j(\mathbf{x}) \right) \left( \delta^{(l+1)}_i(\mathbf{x}') \frac{\sigma_w}{\sqrt{N_l}} h^{(l)}_j(\mathbf{x}') \right) \\
&= \sigma_w^2 \left( \sum_{i=1}^{N_{l+1}} \delta^{(l+1)}_i(\mathbf{x}) \delta^{(l+1)}_i(\mathbf{x}') \right) \left( \frac{1}{N_l} \sum_{j=1}^{N_l} h^{(l)}_j(\mathbf{x}) h^{(l)}_j(\mathbf{x}') \right)
\end{aligned} ⟨ ∂ W ( l + 1 ) ∂ f ( x ) , ∂ W ( l + 1 ) ∂ f ( x ′ ) ⟩ = i = 1 ∑ N l + 1 j = 1 ∑ N l ( δ i ( l + 1 ) ( x ) N l σ w h j ( l ) ( x ) ) ( δ i ( l + 1 ) ( x ′ ) N l σ w h j ( l ) ( x ′ ) ) = σ w 2 ( i = 1 ∑ N l + 1 δ i ( l + 1 ) ( x ) δ i ( l + 1 ) ( x ′ ) ) ( N l 1 j = 1 ∑ N l h j ( l ) ( x ) h j ( l ) ( x ′ ) )
In the infinite-width limit:
The forward term converges to the NNGP kernel:
1 N l ∑ j = 1 N l h j ( l ) ( x ) h j ( l ) ( x ′ ) → a.s. K ( l ) ( x , x ′ ) \frac{1}{N_l} \sum_{j=1}^{N_l} h^{(l)}_j(\mathbf{x}) h^{(l)}_j(\mathbf{x}') \xrightarrow{\text{a.s.}} \mathcal{K}^{(l)}(\mathbf{x}, \mathbf{x}') N l 1 j = 1 ∑ N l h j ( l ) ( x ) h j ( l ) ( x ′ ) a.s. K ( l ) ( x , x ′ )
The backward term satisfies the recursive relation:
∑ j = 1 N l δ j ( l ) ( x ) δ j ( l ) ( x ′ ) → a.s. K ˙ ( l ) ( x , x ′ ) ( ∑ k = 1 N l + 1 δ k ( l + 1 ) ( x ) δ k ( l + 1 ) ( x ′ ) ) \sum_{j=1}^{N_l} \delta^{(l)}_j(\mathbf{x}) \delta^{(l)}_j(\mathbf{x}') \xrightarrow{\text{a.s.}} \dot{\mathcal{K}}^{(l)}(\mathbf{x}, \mathbf{x}') \left( \sum_{k=1}^{N_{l+1}} \delta^{(l+1)}_k(\mathbf{x}) \delta^{(l+1)}_k(\mathbf{x}') \right) j = 1 ∑ N l δ j ( l ) ( x ) δ j ( l ) ( x ′ ) a.s. K ˙ ( l ) ( x , x ′ ) ( k = 1 ∑ N l + 1 δ k ( l + 1 ) ( x ) δ k ( l + 1 ) ( x ′ ) )
Combining forward and backward recursions produces the NTK Master Recursion Formula :
Theorem: NTK Layer Recursion
For a deep network of depth L L L , the NTK at layer l + 1 l+1 l + 1 is related to layer l l l by:
Θ ( l + 1 ) ( x , x ′ ) = Θ ( l ) ( x , x ′ ) K ˙ ( l + 1 ) ( x , x ′ ) + K ( l + 1 ) ( x , x ′ ) \Theta^{(l+1)}(\mathbf{x}, \mathbf{x}') = \Theta^{(l)}(\mathbf{x}, \mathbf{x}') \dot{\mathcal{K}}^{(l+1)}(\mathbf{x}, \mathbf{x}') + \mathcal{K}^{(l+1)}(\mathbf{x}, \mathbf{x}') Θ ( l + 1 ) ( x , x ′ ) = Θ ( l ) ( x , x ′ ) K ˙ ( l + 1 ) ( x , x ′ ) + K ( l + 1 ) ( x , x ′ ) with base condition Θ ( 1 ) ( x , x ′ ) = K ( 1 ) ( x , x ′ ) = σ w 2 d 0 x ⊤ x ′ + σ b 2 \Theta^{(1)}(\mathbf{x}, \mathbf{x}') = \mathcal{K}^{(1)}(\mathbf{x}, \mathbf{x}') = \frac{\sigma_w^2}{d_0} \mathbf{x}^\top \mathbf{x}' + \sigma_b^2 Θ ( 1 ) ( x , x ′ ) = K ( 1 ) ( x , x ′ ) = d 0 σ w 2 x ⊤ x ′ + σ b 2 .
While classical NNGP and NTK theorems assert that neural networks converge to Gaussian processes as N → ∞ N \to \infty N → ∞ , physical and engineering implementations operate at finite width N < ∞ N < \infty N < ∞ . How fast does this convergence occur in function space?
Ronen Eldan, Dan Mikulincer, and Tselil Schramm (COLT 2021) established the first non-asymptotic, quantitative convergence rates in transportation distance.
Let C ( S d − 1 ) \mathcal{C}(\mathbb{S}^{d-1}) C ( S d − 1 ) be the Banach space of continuous functions on the unit sphere equipped with the supremum norm ∥ f ∥ ∞ = sup x ∈ S d − 1 ∣ f ( x ) ∣ \|f\|_\infty = \sup_{\mathbf{x} \in \mathbb{S}^{d-1}} |f(\mathbf{x})| ∥ f ∥ ∞ = sup x ∈ S d − 1 ∣ f ( x ) ∣ .
The Wasserstein-1 (Kantorovich-Rubinstein) distance between the law of a finite-width network μ N = Law ( f N ) \mu_N = \operatorname{Law}(f_N) μ N = Law ( f N ) and the Gaussian process measure γ = G P ( 0 , K ) \gamma = \mathcal{GP}(0, \mathcal{K}) γ = G P ( 0 , K ) is:
W 1 ( μ N , γ ) ≡ sup Ψ : C ( S d − 1 ) → R ∥ Ψ ∥ L i p ≤ 1 ∣ E f ∼ μ N [ Ψ ( f ) ] − E g ∼ γ [ Ψ ( g ) ] ∣ \mathcal{W}_1(\mu_N, \gamma) \equiv \sup_{\substack{\Psi: \mathcal{C}(\mathbb{S}^{d-1}) \to \mathbb{R} \\ \|\Psi\|_{\mathrm{Lip}} \le 1}} \left| \mathbb{E}_{f \sim \mu_N}[\Psi(f)] - \mathbb{E}_{g \sim \gamma}[\Psi(g)] \right| W 1 ( μ N , γ ) ≡ Ψ : C ( S d − 1 ) → R ∥Ψ ∥ Lip ≤ 1 sup ∣ E f ∼ μ N [ Ψ ( f )] − E g ∼ γ [ Ψ ( g )] ∣
where ∥ Ψ ∥ L i p = sup f ≠ g ∣ Ψ ( f ) − Ψ ( g ) ∣ ∥ f − g ∥ ∞ ≤ 1 \|\Psi\|_{\mathrm{Lip}} = \sup_{f \neq g} \frac{|\Psi(f) - \Psi(g)|}{\|f - g\|_\infty} \le 1 ∥Ψ ∥ Lip = sup f = g ∥ f − g ∥ ∞ ∣Ψ ( f ) − Ψ ( g ) ∣ ≤ 1 .
Theorem: Eldan, Mikulincer & Schramm (COLT 2021)
Let f N ( x ) = 1 N ∑ i = 1 N a i σ ( w i ⊤ x ) f_N(\mathbf{x}) = \frac{1}{\sqrt{N}} \sum_{i=1}^N a_i \sigma(\mathbf{w}_i^\top \mathbf{x}) f N ( x ) = N 1 ∑ i = 1 N a i σ ( w i ⊤ x ) be a random two-layer neural network with w i ∼ N ( 0 , I d ) \mathbf{w}_i \sim \mathcal{N}(\mathbf{0}, \mathbf{I}_d) w i ∼ N ( 0 , I d ) and a i ∼ N ( 0 , 1 ) a_i \sim \mathcal{N}(0, 1) a i ∼ N ( 0 , 1 ) independent.
Non-Polynomial Smooth Activations: If σ ∈ C 3 ( R ) \sigma \in C^3(\mathbb{R}) σ ∈ C 3 ( R ) is non-polynomial with bounded derivatives, then there exists a constant C ( d , σ ) < ∞ C(d, \sigma) < \infty C ( d , σ ) < ∞ such that:
W 1 ( Law ( f N ) , G P ( 0 , K ) ) ≤ C ( d , σ ) N \mathcal{W}_1\left( \operatorname{Law}(f_N), \mathcal{GP}(0, \mathcal{K}) \right) \le \frac{C(d, \sigma)}{\sqrt{N}} W 1 ( Law ( f N ) , G P ( 0 , K ) ) ≤ N C ( d , σ )
Polynomial Activations: If σ ( z ) = ∑ k = 0 p c k He k ( z ) \sigma(z) = \sum_{k=0}^p c_k \operatorname{He}_k(z) σ ( z ) = ∑ k = 0 p c k He k ( z ) is a polynomial of degree p p p expressed in the Hermite polynomial basis He k \operatorname{He}_k He k , then:
W 1 ( Law ( f N ) , G P ( 0 , K ) ) ≤ C ( d , p ) p 5 / 2 N \mathcal{W}_1\left( \operatorname{Law}(f_N), \mathcal{GP}(0, \mathcal{K}) \right) \le C(d, p) \frac{p^{5/2}}{\sqrt{N}} W 1 ( Law ( f N ) , G P ( 0 , K ) ) ≤ C ( d , p ) N p 5/2
The proof constructs an exchangeable pair ( f N , f N ′ ) (f_N, f_N') ( f N , f N ′ ) by resampling a single hidden neuron i ∗ ∼ Uniform ( { 1 , … , N } ) i^* \sim \operatorname{Uniform}(\{1, \dots, N\}) i ∗ ∼ Uniform ({ 1 , … , N }) with fresh parameters ( w i ∗ ′ , a i ∗ ′ ) (\mathbf{w}'_{i^*}, a'_{i^*}) ( w i ∗ ′ , a i ∗ ′ ) .
The conditional change in the network function is:
E [ f N ′ − f N ∣ f N ] = − 1 N f N \mathbb{E}[f_N' - f_N \mid f_N] = -\frac{1}{N} f_N E [ f N ′ − f N ∣ f N ] = − N 1 f N
By constructing an infinite-dimensional Stein operator A Ψ ( f ) = Δ K Ψ ( f ) − ⟨ f , ∇ Ψ ( f ) ⟩ H \mathcal{A} \Psi(f) = \Delta_{\mathcal{K}} \Psi(f) - \langle f, \nabla \Psi(f) \rangle_{\mathcal{H}} A Ψ ( f ) = Δ K Ψ ( f ) − ⟨ f , ∇Ψ ( f ) ⟩ H on the Reproducing Kernel Hilbert Space (RKHS) H \mathcal{H} H , the error decomposes into second-order operator fluctuations bounded by O ( N − 1 / 2 ) \mathcal{O}(N^{-1/2}) O ( N − 1/2 ) via the classical Berry-Esseen inequality on Hilbert spaces.
This proves that the relative error of approximating a finite-width network by its Gaussian process limit scales precisely as:
Approximation Error ∼ O ( 1 N ) \text{Approximation Error} \sim \mathcal{O}\left( \frac{1}{\sqrt{N}} \right) Approximation Error ∼ O ( N 1 )
matching the thermodynamic fluctuation rate of physical ensembles.
Stochastic Gradient Descent (SGD) introduces a second layer of large-number asymptotics: sampling mini-batches B t ⊂ { 1 , … , n } B_t \subset \{1, \dots, n\} B t ⊂ { 1 , … , n } from a training dataset of size n n n .
∇ L B ( θ ) = ∇ L ( θ ) + ξ t , E [ ξ t ] = 0 , Cov ( ξ t ) = Σ ( θ ) B \nabla L_B(\theta) = \nabla L(\theta) + \xi_t, \quad \mathbb{E}[\xi_t] = 0, \quad \text{Cov}(\xi_t) = \frac{\Sigma(\theta)}{B} ∇ L B ( θ ) = ∇ L ( θ ) + ξ t , E [ ξ t ] = 0 , Cov ( ξ t ) = B Σ ( θ )
At parameter state θ \boldsymbol{\theta} θ , let ∇ ℓ i ( θ ) \nabla \ell_i(\boldsymbol{\theta}) ∇ ℓ i ( θ ) be the gradient on datapoint i i i . The full dataset gradient is ∇ L ( θ ) = 1 n ∑ i = 1 n ∇ ℓ i ( θ ) \nabla \mathcal{L}(\boldsymbol{\theta}) = \frac{1}{n} \sum_{i=1}^n \nabla \ell_i(\boldsymbol{\theta}) ∇ L ( θ ) = n 1 ∑ i = 1 n ∇ ℓ i ( θ ) .
When we draw a mini-batch B ⊂ { 1 , … , n } B \subset \{1, \dots, n\} B ⊂ { 1 , … , n } of size ∣ B ∣ = b |B| = b ∣ B ∣ = b uniformly with replacement, the mini-batch gradient is:
g B ( θ ) = 1 b ∑ k ∈ B ∇ ℓ k ( θ ) \mathbf{g}_B(\boldsymbol{\theta}) = \frac{1}{b} \sum_{k \in B} \nabla \ell_k(\boldsymbol{\theta}) g B ( θ ) = b 1 k ∈ B ∑ ∇ ℓ k ( θ )
By the Multidimensional Central Limit Theorem, as batch size b → ∞ b \to \infty b → ∞ with b ≪ n b \ll n b ≪ n :
b ( g B ( θ ) − ∇ L ( θ ) ) → d N ( 0 , Σ ( θ ) ) \sqrt{b} \left( \mathbf{g}_B(\boldsymbol{\theta}) - \nabla \mathcal{L}(\boldsymbol{\theta}) \right) \xrightarrow{d} \mathcal{N}\left( \mathbf{0}, \mathbf{\Sigma}(\boldsymbol{\theta}) \right) b ( g B ( θ ) − ∇ L ( θ ) ) d N ( 0 , Σ ( θ ) )
where Σ ( θ ) ∈ R P × P \mathbf{\Sigma}(\boldsymbol{\theta}) \in \mathbb{R}^{P \times P} Σ ( θ ) ∈ R P × P is the empirical gradient covariance matrix:
Σ ( θ ) ≡ 1 n ∑ i = 1 n ( ∇ ℓ i ( θ ) − ∇ L ( θ ) ) ( ∇ ℓ i ( θ ) − ∇ L ( θ ) ) ⊤ \mathbf{\Sigma}(\boldsymbol{\theta}) \equiv \frac{1}{n} \sum_{i=1}^n \left( \nabla \ell_i(\boldsymbol{\theta}) - \nabla \mathcal{L}(\boldsymbol{\theta}) \right) \left( \nabla \ell_i(\boldsymbol{\theta}) - \nabla \mathcal{L}(\boldsymbol{\theta}) \right)^\top Σ ( θ ) ≡ n 1 i = 1 ∑ n ( ∇ ℓ i ( θ ) − ∇ L ( θ ) ) ( ∇ ℓ i ( θ ) − ∇ L ( θ ) ) ⊤
For small learning rate η ≪ 1 \eta \ll 1 η ≪ 1 , the discrete update θ k + 1 = θ k − η g B k ( θ k ) \boldsymbol{\theta}_{k+1} = \boldsymbol{\theta}_k - \eta \mathbf{g}_{B_k}(\boldsymbol{\theta}_k) θ k + 1 = θ k − η g B k ( θ k ) converges weakly to the continuous Itô Stochastic Differential Equation :
d θ t = − ∇ L ( θ t ) d t + η b Σ 1 / 2 ( θ t ) d W t d\boldsymbol{\theta}_t = -\nabla \mathcal{L}(\boldsymbol{\theta}_t) \, dt + \sqrt{\frac{\eta}{b}} \mathbf{\Sigma}^{1/2}(\boldsymbol{\theta}_t) \, d\mathbf{W}_t d θ t = − ∇ L ( θ t ) d t + b η Σ 1/2 ( θ t ) d W t
where W t \mathbf{W}_t W t is standard P P P -dimensional Brownian motion.
Comparing this to the physical Langevin equation d x t = − ∇ U ( x t ) d t + 2 k B T d W t d\mathbf{x}_t = -\nabla U(\mathbf{x}_t) dt + \sqrt{2 k_B T} d\mathbf{W}_t d x t = − ∇ U ( x t ) d t + 2 k B T d W t , we identify the effective SGD temperature :
T e f f = η 2 b T_{\mathrm{eff}} = \frac{\eta}{2 b} T eff = 2 b η
Increasing learning rate η \eta η or decreasing batch size b b b increases thermal noise.
The ratio η b \frac{\eta}{b} b η acts as the thermodynamic temperature controlling exploration across non-convex loss valleys.
Physical Langevin System Stochastic Gradient Descent (SGD / SGLD) Physical Correspondence Colloid Coordinate (x x x ) Network Weights (θ \theta θ ) Particle state vector Potential Landscape (V ( x ) V(x) V ( x ) ) Loss Landscape (L ( θ ) L(\theta) L ( θ ) ) Conservative potential field Conservative Drift (− ∇ V -\nabla V − ∇ V ) Batch Gradient (− ∇ L ( θ ) -\nabla L(\theta) − ∇ L ( θ ) ) Deterministic force Solvent Collisions (Thermal Noise) Mini-batch Sampling Noise (ξ t \xi_t ξ t ) Stochastic fluctuation force Effective Temperature (T = η σ 2 2 B T = \frac{\eta \sigma^2}{2B} T = 2 B η σ 2 ) Noise-to-Batch Ratio Controls exploration vs exploitation
Near a local minimum θ ∗ \boldsymbol{\theta}^* θ ∗ where ∇ L ( θ ∗ ) = 0 \nabla \mathcal{L}(\boldsymbol{\theta}^*) = \mathbf{0} ∇ L ( θ ∗ ) = 0 , we approximate the loss by its quadratic expansion L ( θ ) ≈ 1 2 ( θ − θ ∗ ) ⊤ H ( θ − θ ∗ ) \mathcal{L}(\boldsymbol{\theta}) \approx \frac{1}{2} (\boldsymbol{\theta} - \boldsymbol{\theta}^*)^\top \mathbf{H} (\boldsymbol{\theta} - \boldsymbol{\theta}^*) L ( θ ) ≈ 2 1 ( θ − θ ∗ ) ⊤ H ( θ − θ ∗ ) , with Hessian H = ∇ 2 L ( θ ∗ ) \mathbf{H} = \nabla^2 \mathcal{L}(\boldsymbol{\theta}^*) H = ∇ 2 L ( θ ∗ ) .
The linearized SDE is an Ornstein-Uhlenbeck process :
d ( θ t − θ ∗ ) = − H ( θ t − θ ∗ ) d t + η b Σ ∗ 1 / 2 d W t d(\boldsymbol{\theta}_t - \boldsymbol{\theta}^*) = -\mathbf{H} (\boldsymbol{\theta}_t - \boldsymbol{\theta}^*) \, dt + \sqrt{\frac{\eta}{b}} \mathbf{\Sigma}_*^{1/2} \, d\mathbf{W}_t d ( θ t − θ ∗ ) = − H ( θ t − θ ∗ ) d t + b η Σ ∗ 1/2 d W t
where Σ ∗ = Σ ( θ ∗ ) \mathbf{\Sigma}_* = \mathbf{\Sigma}(\boldsymbol{\theta}^*) Σ ∗ = Σ ( θ ∗ ) . The stationary covariance matrix C ≡ lim t → ∞ E [ ( θ t − θ ∗ ) ( θ t − θ ∗ ) ⊤ ] \mathbf{C} \equiv \lim_{t \to \infty} \mathbb{E}[(\boldsymbol{\theta}_t - \boldsymbol{\theta}^*)(\boldsymbol{\theta}_t - \boldsymbol{\theta}^*)^\top] C ≡ lim t → ∞ E [( θ t − θ ∗ ) ( θ t − θ ∗ ) ⊤ ] satisfies the continuous Lyapunov equation :
Theorem: SGD Stationary Covariance & Lyapunov Equation
H C + C H = η b Σ ∗ \mathbf{H} \mathbf{C} + \mathbf{C} \mathbf{H} = \frac{\eta}{b} \mathbf{\Sigma}_* HC + CH = b η Σ ∗ When the noise is aligned with the Hessian (Σ ∗ ≈ σ 0 2 H \mathbf{\Sigma}_* \approx \sigma_0^2 \mathbf{H} Σ ∗ ≈ σ 0 2 H ):
C = η σ 0 2 2 b I \mathbf{C} = \frac{\eta \sigma_0^2}{2 b} \mathbf{I} C = 2 b η σ 0 2 I In general, using the Kronecker product C = η b ( H ⊗ I + I ⊗ H ) − 1 vec ( Σ ∗ ) \mathbf{C} = \frac{\eta}{b} \left( \mathbf{H} \otimes \mathbf{I} + \mathbf{I} \otimes \mathbf{H} \right)^{-1} \operatorname{vec}(\mathbf{\Sigma}_*) C = b η ( H ⊗ I + I ⊗ H ) − 1 vec ( Σ ∗ ) .
Recent works in JMLR (Li et al., 2026; Singh et al., 2025) establish quenched Central Limit Theorems for the Polyak-Ruppert tail-averaged estimator θ ˉ T = 1 T ∑ t = 1 T θ t \bar{\boldsymbol{\theta}}_T = \frac{1}{T} \sum_{t=1}^T \boldsymbol{\theta}_t θ ˉ T = T 1 ∑ t = 1 T θ t :
T ( θ ˉ T − θ ∗ ) → d N ( 0 , H − 1 Σ ∗ H − 1 ) \sqrt{T} (\bar{\boldsymbol{\theta}}_T - \boldsymbol{\theta}^*) \xrightarrow{d} \mathcal{N}\left( \mathbf{0}, \mathbf{H}^{-1} \mathbf{\Sigma}_* \mathbf{H}^{-1} \right) T ( θ ˉ T − θ ∗ ) d N ( 0 , H − 1 Σ ∗ H − 1 )
Remarkably, the asymptotic variance H − 1 Σ ∗ H − 1 \mathbf{H}^{-1} \mathbf{\Sigma}_* \mathbf{H}^{-1} H − 1 Σ ∗ H − 1 is independent of the learning rate η \eta η and matches the statistical Cramér-Rao efficiency lower bound !
Despite its mathematical elegance, the infinite-width limit (N → ∞ N \to \infty N → ∞ ) suffers from a fundamental limitation: representations do not evolve . Because sup t ∥ Θ ^ t − Θ ^ 0 ∥ → 0 \sup_t \|\hat{\boldsymbol{\Theta}}_t - \hat{\boldsymbol{\Theta}}_0\| \to 0 sup t ∥ Θ ^ t − Θ ^ 0 ∥ → 0 , the network behaves as a fixed linear kernel machine and cannot perform feature learning.
To understand feature learning, representation adaptation, and finite-size generalization, we must compute 1 / N 1/N 1/ N perturbative corrections to the partition function (Pacelli et al., Nature Machine Intelligence 2023; Roberts, Yaida & Hanin, 2022).
Consider a Bayesian neural network with dataset D = { ( x a , y a ) } a = 1 P \mathcal{D} = \{(\mathbf{x}_a, y_a)\}_{a=1}^P D = {( x a , y a ) } a = 1 P . The joint posterior partition function is:
Z = ∫ d W d b P 0 ( W , b ) exp ( − β 2 ∑ a = 1 P ( f ( x a ; W , b ) − y a ) 2 ) \mathcal{Z} = \int d\mathbf{W} \, d\mathbf{b} \, P_0(\mathbf{W}, \mathbf{b}) \exp\left( -\frac{\beta}{2} \sum_{a=1}^P \left( f(\mathbf{x}_a; \mathbf{W}, \mathbf{b}) - y_a \right)^2 \right) Z = ∫ d W d b P 0 ( W , b ) exp ( − 2 β a = 1 ∑ P ( f ( x a ; W , b ) − y a ) 2 )
where P 0 ( W , b ) = ∏ l = 1 L exp ( − N l 2 σ w 2 Tr ( W ( l ) W ( l ) ⊤ ) − 1 2 σ b 2 ∥ b ( l ) ∥ 2 ) P_0(\mathbf{W}, \mathbf{b}) = \prod_{l=1}^L \exp\left( -\frac{N_l}{2\sigma_w^2} \operatorname{Tr}(\mathbf{W}^{(l)} {\mathbf{W}^{(l)}}^\top) - \frac{1}{2\sigma_b^2} \|\mathbf{b}^{(l)}\|^2 \right) P 0 ( W , b ) = ∏ l = 1 L exp ( − 2 σ w 2 N l Tr ( W ( l ) W ( l ) ⊤ ) − 2 σ b 2 1 ∥ b ( l ) ∥ 2 ) is the Gaussian prior.
Integrating out the microscopic Gaussian weights W ( l ) \mathbf{W}^{(l)} W ( l ) introduces a collective matrix field: the empirical layer-wise Gram matrix Q a b ( l ) ≡ 1 N l ∑ j = 1 N l h j ( l ) ( x a ) h j ( l ) ( x b ) Q_{ab}^{(l)} \equiv \frac{1}{N_l} \sum_{j=1}^{N_l} h^{(l)}_j(\mathbf{x}_a) h^{(l)}_j(\mathbf{x}_b) Q ab ( l ) ≡ N l 1 ∑ j = 1 N l h j ( l ) ( x a ) h j ( l ) ( x b ) .
By inserting the functional identity:
1 = ∫ D Q ( l ) δ ( N l Q ( l ) − h ( l ) h ( l ) ⊤ ) = ∫ D Q ( l ) D Q ~ ( l ) exp ( i Tr [ Q ~ ( l ) ( N l Q ( l ) − h ( l ) h ( l ) ⊤ ) ] ) 1 = \int \mathcal{D}\mathbf{Q}^{(l)} \, \delta\left( N_l \mathbf{Q}^{(l)} - \mathbf{h}^{(l)} {\mathbf{h}^{(l)}}^\top \right) = \int \mathcal{D}\mathbf{Q}^{(l)} \mathcal{D}\tilde{\mathbf{Q}}^{(l)} \exp\left( i \operatorname{Tr}\left[ \tilde{\mathbf{Q}}^{(l)} \left( N_l \mathbf{Q}^{(l)} - \mathbf{h}^{(l)} {\mathbf{h}^{(l)}}^\top \right) \right] \right) 1 = ∫ D Q ( l ) δ ( N l Q ( l ) − h ( l ) h ( l ) ⊤ ) = ∫ D Q ( l ) D Q ~ ( l ) exp ( i Tr [ Q ~ ( l ) ( N l Q ( l ) − h ( l ) h ( l ) ⊤ ) ] )
the partition function transforms into an effective field theory :
Z = ∫ ∏ l = 1 L D Q ( l ) D Q ~ ( l ) exp ( − S e f f [ Q , Q ~ ] ) \mathcal{Z} = \int \prod_{l=1}^L \mathcal{D}\mathbf{Q}^{(l)} \mathcal{D}\tilde{\mathbf{Q}}^{(l)} \exp\left( - S_{\mathrm{eff}}[\mathbf{Q}, \tilde{\mathbf{Q}}] \right) Z = ∫ l = 1 ∏ L D Q ( l ) D Q ~ ( l ) exp ( − S eff [ Q , Q ~ ] )
where the effective action scales with layer width N N N :
S e f f [ Q , Q ~ ] = N ( − i ∑ l = 1 L Tr ( Q ~ ( l ) Q ( l ) ) + ∑ l = 1 L W l ( Q ~ ( l ) , Q ( l − 1 ) ) ) + β 2 ∑ a = 1 P ( f a − y a ) 2 S_{\mathrm{eff}}[\mathbf{Q}, \tilde{\mathbf{Q}}] = N \left( -i \sum_{l=1}^L \operatorname{Tr}(\tilde{\mathbf{Q}}^{(l)} \mathbf{Q}^{(l)}) + \sum_{l=1}^L \mathcal{W}_l(\tilde{\mathbf{Q}}^{(l)}, \mathbf{Q}^{(l-1)}) \right) + \frac{\beta}{2} \sum_{a=1}^P (f_a - y_a)^2 S eff [ Q , Q ~ ] = N ( − i l = 1 ∑ L Tr ( Q ~ ( l ) Q ( l ) ) + l = 1 ∑ L W l ( Q ~ ( l ) , Q ( l − 1 ) ) ) + 2 β a = 1 ∑ P ( f a − y a ) 2
As N → ∞ N \to \infty N → ∞ , the path integral Z = ∫ D Q e − N S e f f [ Q ] \mathcal{Z} = \int \mathcal{D}\mathbf{Q} \, e^{-N S_{\mathrm{eff}}[\mathbf{Q}]} Z = ∫ D Q e − N S eff [ Q ] is dominated by the saddle-point condition:
δ S e f f δ Q ( l ) = 0 , δ S e f f δ Q ~ ( l ) = 0 \frac{\delta S_{\mathrm{eff}}}{\delta \mathbf{Q}^{(l)}} = 0, \quad \frac{\delta S_{\mathrm{eff}}}{\delta \tilde{\mathbf{Q}}^{(l)}} = 0 δ Q ( l ) δ S eff = 0 , δ Q ~ ( l ) δ S eff = 0
The saddle-point solution Q ∗ ( l ) \mathbf{Q}_*^{(l)} Q ∗ ( l ) satisfies the deterministic recursive equation:
Q ∗ ( l ) = K N N G P ( l ) \mathbf{Q}_*^{(l)} = \mathcal{K}_{\mathrm{NNGP}}^{(l)} Q ∗ ( l ) = K NNGP ( l )
At N = ∞ N = \infty N = ∞ , fluctuations around Q ∗ \mathbf{Q}_* Q ∗ vanish, recovering the Gaussian Process (free field theory).
For large but finite width N < ∞ N < \infty N < ∞ , we expand the collective field Q = Q ∗ + 1 N δ Q \mathbf{Q} = \mathbf{Q}_* + \frac{1}{\sqrt{N}} \delta \mathbf{Q} Q = Q ∗ + N 1 δ Q :
S e f f [ Q ] = N S 0 [ Q ∗ ] + 1 2 δ Q ⊤ Δ − 1 δ Q + 1 N V 3 3 ! ( δ Q ) 3 + 1 N V 4 4 ! ( δ Q ) 4 + O ( N − 3 / 2 ) S_{\mathrm{eff}}[\mathbf{Q}] = N S_0[\mathbf{Q}_*] + \frac{1}{2} \delta \mathbf{Q}^\top \mathbf{\Delta}^{-1} \delta \mathbf{Q} + \frac{1}{\sqrt{N}} \frac{V_3}{3!} (\delta \mathbf{Q})^3 + \frac{1}{N} \frac{V_4}{4!} (\delta \mathbf{Q})^4 + \mathcal{O}(N^{-3/2}) S eff [ Q ] = N S 0 [ Q ∗ ] + 2 1 δ Q ⊤ Δ − 1 δ Q + N 1 3 ! V 3 ( δ Q ) 3 + N 1 4 ! V 4 ( δ Q ) 4 + O ( N − 3/2 )
Where:
Δ \mathbf{\Delta} Δ is the Gaussian propagator (fluctuation covariance of the kernel).
V 3 V_3 V 3 is the 3-point interaction vertex (skewness).
V 4 V_4 V 4 is the 4-point interaction vertex (connected 4-point correlator / kurtosis).
The connected 4-point correlator of neuron pre-activations:
⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ c ≡ ⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ − K a b K c d − K a c K b d − K a d K b c \left\langle f_i(\mathbf{x}_a) f_i(\mathbf{x}_b) f_j(\mathbf{x}_c) f_j(\mathbf{x}_d) \right\rangle_c \equiv \left\langle f_i(\mathbf{x}_a) f_i(\mathbf{x}_b) f_j(\mathbf{x}_c) f_j(\mathbf{x}_d) \right\rangle - \mathcal{K}_{ab} \mathcal{K}_{cd} - \mathcal{K}_{ac} \mathcal{K}_{bd} - \mathcal{K}_{ad} \mathcal{K}_{bc} ⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ c ≡ ⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ − K ab K c d − K a c K b d − K a d K b c
evaluates to:
⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ c = 1 N V a b c d ( 4 ) + O ( 1 N 2 ) \left\langle f_i(\mathbf{x}_a) f_i(\mathbf{x}_b) f_j(\mathbf{x}_c) f_j(\mathbf{x}_d) \right\rangle_c = \frac{1}{N} \mathcal{V}^{(4)}_{abcd} + \mathcal{O}\left(\frac{1}{N^2}\right) ⟨ f i ( x a ) f i ( x b ) f j ( x c ) f j ( x d ) ⟩ c = N 1 V ab c d ( 4 ) + O ( N 2 1 )
Physical Meaning: Feature Learning via Attractive Interaction
Pacelli et al. (Nature Machine Intelligence 2023) showed that the 4-point interaction vertex V 4 V_4 V 4 induces an effective attractive coupling between datapoints with similar labels.
Unlike infinite-width networks where the kernel is frozen, finite-width networks dynamically deform their internal metric Q \mathbf{Q} Q , bringing similar representations closer together and enabling true feature learning.
The following table summarizes the structural equivalence between classical statistical mechanics and infinite-width deep learning:
Concept / Quantity Classical Statistical Mechanics Modern Deep Learning / Neural Networks Microscopic Variables Particle positions & momenta ( q i , p i ) (\mathbf{q}_i, \mathbf{p}_i) ( q i , p i ) , spins σ i \sigma_i σ i Network weights W i j ( l ) \mathbf{W}^{(l)}_{ij} W ij ( l ) , biases b i ( l ) b^{(l)}_i b i ( l ) System Size Number of particles N ≈ 10 23 N \approx 10^{23} N ≈ 1 0 23 Network width N → ∞ N \to \infty N → ∞ , parameters P ≫ 10 9 P \gg 10^9 P ≫ 1 0 9 Microscopic Multiplicity Phase space volume Ω ( E , V , N ) = ∫ δ ( E − H ) d Γ \Omega(E, V, N) = \int \delta(E - \mathcal{H}) d\Gamma Ω ( E , V , N ) = ∫ δ ( E − H ) d Γ Weight space volume satisfying loss L ( w ) ≤ ϵ \mathcal{L}(\mathbf{w}) \le \epsilon L ( w ) ≤ ϵ Thermodynamic Limit N → ∞ N \to \infty N → ∞ , V → ∞ V \to \infty V → ∞ , N / V = ρ = const N/V = \rho = \text{const} N / V = ρ = const Width N → ∞ N \to \infty N → ∞ , depth L = const L = \text{const} L = const Law of Large Numbers Self-averaging of free energy f = F / N f = F/N f = F / N Self-averaging of NTK Θ ^ → Θ ∞ \hat{\Theta} \to \Theta_\infty Θ ^ → Θ ∞ , Loss L ^ \hat{\mathcal{L}} L ^ Central Limit Theorem Gaussian momentum distribution (Maxwell-Boltzmann) Pre-activations converge to Gaussian Process (NNGP) Relative Fluctuations σ E / ⟨ E ⟩ = O ( N − 1 / 2 ) → 0 \sigma_E / \langle E \rangle = \mathcal{O}(N^{-1/2}) \to 0 σ E / ⟨ E ⟩ = O ( N − 1/2 ) → 0 Distance to GP limit W 1 ( f N , G P ) ≤ C / N \mathcal{W}_1(f_N, \mathcal{GP}) \le C / \sqrt{N} W 1 ( f N , G P ) ≤ C / N Thermal / SGD Noise Heat bath fluctuations 2 k B T d W t \sqrt{2 k_B T} d\mathbf{W}_t 2 k B T d W t Mini-batch gradient noise η / b Σ 1 / 2 d W t \sqrt{\eta / b} \mathbf{\Sigma}^{1/2} d\mathbf{W}_t η / b Σ 1/2 d W t Temperature Equilibrium temperature T T T Effective SGD temperature T e f f = η 2 b T_{\mathrm{eff}} = \frac{\eta}{2b} T eff = 2 b η Mean Field Theory Curie-Weiss mean field equation m = tanh ( β z J m ) m = \tanh(\beta z J m) m = tanh ( β z J m ) Infinite-width NNGP / Frozen NTK dynamics Beyond Mean Field Ginzburg-Landau Wilson action, Feynman loops 1 / N 1/N 1/ N field theory expansion, 4-point vertex, feature learning
Large Numbers Tame Complexity: In both physical systems (10 23 10^{23} 1 0 23 particles) and overparameterized neural networks (N → ∞ N \to \infty N → ∞ ), microscopic randomness concentrates into deterministic macroscopic observables via the Law of Large Numbers and saddle-point integration.
The NNGP & NTK Limits: At infinite width, randomly initialized neural networks are mathematically equivalent to Gaussian processes (NNGP), and their training dynamics under gradient descent linearize according to a static kernel (NTK).
Finite-Width Fluctuation Theory: Finite networks converge to their infinite-width limits at a rate of O ( N − 1 / 2 ) \mathcal{O}(N^{-1/2}) O ( N − 1/2 ) in Wasserstein-1 distance.
SGD as a Thermodynamic Process: Mini-batch SGD behaves as an Ornstein-Uhlenbeck diffusion around minima with effective temperature T e f f = η / ( 2 b ) T_{\mathrm{eff}} = \eta / (2b) T eff = η / ( 2 b ) , leading to stationary covariance governed by the Lyapunov equation.
Feature Learning as an Interacting Field Theory: Real deep networks learn features precisely because N < ∞ N < \infty N < ∞ . The 1 / N 1/N 1/ N corrections introduce 4-point Feynman diagram interactions that deform data representations during training.
Problem 1: Exact High-Order Stirling Expansion for the Partition Function
Consider a collection of N N N independent, non-interacting classical magnetic dipoles in an external magnetic field B B B . Each dipole can point either parallel (σ i = + 1 \sigma_i = +1 σ i = + 1 , energy − μ B -\mu B − μ B ) or anti-parallel (σ i = − 1 \sigma_i = -1 σ i = − 1 , energy + μ B +\mu B + μ B ).
Write the exact microstate multiplicity Ω ( E ) \Omega(E) Ω ( E ) for total energy E = − M μ B E = -M \mu B E = − M μ B , where M = ∑ i = 1 N σ i ∈ { − N , − N + 2 , … , N } M = \sum_{i=1}^N \sigma_i \in \{-N, -N+2, \dots, N\} M = ∑ i = 1 N σ i ∈ { − N , − N + 2 , … , N } .
Use Stirling's approximation including the 1 2 ln ( 2 π N ) \frac{1}{2}\ln(2\pi N) 2 1 ln ( 2 π N ) and O ( 1 / N ) \mathcal{O}(1/N) O ( 1/ N ) terms to calculate the microcanonical entropy S ( E ) = k B ln Ω ( E ) S(E) = k_B \ln \Omega(E) S ( E ) = k B ln Ω ( E ) .
Derive the temperature T ( E ) T(E) T ( E ) via 1 T = ∂ S ∂ E \frac{1}{T} = \frac{\partial S}{\partial E} T 1 = ∂ E ∂ S and show how finite-N N N corrections shift the effective temperature.
Step 1: Multiplicity
Let N + N_+ N + be the number of dipoles with σ i = + 1 \sigma_i = +1 σ i = + 1 and N − N_- N − be the number with σ i = − 1 \sigma_i = -1 σ i = − 1 .
N + + N − = N , N + − N − = M = − E μ B ⟹ N + = N − E / ( μ B ) 2 , N − = N + E / ( μ B ) 2 N_+ + N_- = N, \quad N_+ - N_- = M = -\frac{E}{\mu B} \implies N_+ = \frac{N - E/(\mu B)}{2}, \quad N_- = \frac{N + E/(\mu B)}{2} N + + N − = N , N + − N − = M = − μ B E ⟹ N + = 2 N − E / ( μ B ) , N − = 2 N + E / ( μ B )
The multiplicity is:
Ω ( E ) = ( N N + ) = N ! N + ! N − ! \Omega(E) = \binom{N}{N_+} = \frac{N!}{N_+! \, N_-!} Ω ( E ) = ( N + N ) = N + ! N − ! N !
Step 2: Entropy with Next-to-Leading Order Stirling Corrections
Using ln K ! = K ln K − K + 1 2 ln ( 2 π K ) + 1 12 K + O ( K − 2 ) \ln K! = K \ln K - K + \frac{1}{2}\ln(2\pi K) + \frac{1}{12K} + \mathcal{O}(K^{-2}) ln K ! = K ln K − K + 2 1 ln ( 2 π K ) + 12 K 1 + O ( K − 2 ) :
ln Ω ( E ) = ln N ! − ln N + ! − ln N − ! = N ln N − N + ln N + − N − ln N − + 1 2 ln ( N 2 π N + N − ) + 1 12 ( 1 N − 1 N + − 1 N − ) + O ( N − 2 ) \begin{aligned}
\ln \Omega(E) &= \ln N! - \ln N_+! - \ln N_-! \\
&= N \ln N - N_+ \ln N_+ - N_- \ln N_- + \frac{1}{2} \ln\left( \frac{N}{2\pi N_+ N_-} \right) + \frac{1}{12}\left( \frac{1}{N} - \frac{1}{N_+} - \frac{1}{N_-} \right) + \mathcal{O}(N^{-2})
\end{aligned} ln Ω ( E ) = ln N ! − ln N + ! − ln N − ! = N ln N − N + ln N + − N − ln N − + 2 1 ln ( 2 π N + N − N ) + 12 1 ( N 1 − N + 1 − N − 1 ) + O ( N − 2 )
Let m = M / N = − E / ( N μ B ) ∈ ( − 1 , 1 ) m = M/N = -E / (N \mu B) \in (-1, 1) m = M / N = − E / ( N μ B ) ∈ ( − 1 , 1 ) , so N ± = N ( 1 ± m ) 2 N_\pm = \frac{N(1 \pm m)}{2} N ± = 2 N ( 1 ± m ) :
S ( E ) = N k B [ ln 2 − 1 + m 2 ln ( 1 + m ) − 1 − m 2 ln ( 1 − m ) ] − k B 2 ln ( π N ( 1 − m 2 ) 2 ) − k B 3 N ( 1 − m 2 ) + O ( N − 2 ) S(E) = N k_B \left[ \ln 2 - \frac{1+m}{2}\ln(1+m) - \frac{1-m}{2}\ln(1-m) \right] - \frac{k_B}{2}\ln\left( \frac{\pi N (1-m^2)}{2} \right) - \frac{k_B}{3N(1-m^2)} + \mathcal{O}(N^{-2}) S ( E ) = N k B [ ln 2 − 2 1 + m ln ( 1 + m ) − 2 1 − m ln ( 1 − m ) ] − 2 k B ln ( 2 π N ( 1 − m 2 ) ) − 3 N ( 1 − m 2 ) k B + O ( N − 2 )
Step 3: Temperature and Finite-Size Correction
Using ∂ m ∂ E = − 1 N μ B \frac{\partial m}{\partial E} = -\frac{1}{N \mu B} ∂ E ∂ m = − N μ B 1 :
1 T = ∂ S ∂ E = ∂ m ∂ E ∂ S ∂ m = − 1 N μ B ( − N k B 1 2 ln ( 1 + m 1 − m ) + k B m 1 − m 2 − 2 k B m 3 N ( 1 − m 2 ) 2 + O ( N − 2 ) ) = k B 2 μ B ln ( 1 + m 1 − m ) − k B m N μ B ( 1 − m 2 ) + O ( N − 2 ) \begin{aligned}
\frac{1}{T} &= \frac{\partial S}{\partial E} = \frac{\partial m}{\partial E} \frac{\partial S}{\partial m} \\
&= -\frac{1}{N \mu B} \left( -N k_B \frac{1}{2} \ln\left( \frac{1+m}{1-m} \right) + \frac{k_B m}{1-m^2} - \frac{2 k_B m}{3N(1-m^2)^2} + \mathcal{O}(N^{-2}) \right) \\
&= \frac{k_B}{2\mu B} \ln\left( \frac{1+m}{1-m} \right) - \frac{k_B m}{N \mu B (1-m^2)} + \mathcal{O}(N^{-2})
\end{aligned} T 1 = ∂ E ∂ S = ∂ E ∂ m ∂ m ∂ S = − N μ B 1 ( − N k B 2 1 ln ( 1 − m 1 + m ) + 1 − m 2 k B m − 3 N ( 1 − m 2 ) 2 2 k B m + O ( N − 2 ) ) = 2 μ B k B ln ( 1 − m 1 + m ) − N μ B ( 1 − m 2 ) k B m + O ( N − 2 )
The first term is the standard thermodynamic relation m = − tanh ( μ B k B T ) m = -\tanh\left(\frac{\mu B}{k_B T}\right) m = − tanh ( k B T μ B ) . The second term shows that for finite N N N , fluctuations reduce the effective magnitude of the magnetization by an order O ( 1 / N ) \mathcal{O}(1/N) O ( 1/ N ) .
Problem 2: NTK Dynamics for Single-Sample Linear Regression
Consider training a wide neural network on a single training example ( x 1 , y 1 ) (\mathbf{x}_1, y_1) ( x 1 , y 1 ) with MSE loss L ( θ ) = 1 2 ( f ( x 1 ; θ ) − y 1 ) 2 \mathcal{L}(\boldsymbol{\theta}) = \frac{1}{2}(f(\mathbf{x}_1; \boldsymbol{\theta}) - y_1)^2 L ( θ ) = 2 1 ( f ( x 1 ; θ ) − y 1 ) 2 using continuous gradient flow with learning rate η \eta η .
Derive the analytical time evolution of the residual error ϵ ( t ) ≡ f ( x 1 ; θ t ) − y 1 \epsilon(t) \equiv f(\mathbf{x}_1; \boldsymbol{\theta}_t) - y_1 ϵ ( t ) ≡ f ( x 1 ; θ t ) − y 1 .
Compute the trajectory of the network prediction f ( x ∗ ; θ t ) f(\mathbf{x}^*; \boldsymbol{\theta}_t) f ( x ∗ ; θ t ) on an arbitrary test input x ∗ \mathbf{x}^* x ∗ .
Express the asymptotic generalization error ∣ f ( x ∗ ; θ ∞ ) − y ( x ∗ ) ∣ |f(\mathbf{x}^*; \boldsymbol{\theta}_\infty) - y(\mathbf{x}^*)| ∣ f ( x ∗ ; θ ∞ ) − y ( x ∗ ) ∣ in terms of the kernel alignment ratio Θ ∞ ( x ∗ , x 1 ) Θ ∞ ( x 1 , x 1 ) \frac{\Theta_\infty(\mathbf{x}^*, \mathbf{x}_1)}{\Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} Θ ∞ ( x 1 , x 1 ) Θ ∞ ( x ∗ , x 1 ) .
Step 1: Residual Dynamics
The differential equation for the single training point prediction is:
d f ( x 1 ; θ t ) d t = − η Θ ∞ ( x 1 , x 1 ) ( f ( x 1 ; θ t ) − y 1 ) \frac{d f(\mathbf{x}_1; \boldsymbol{\theta}_t)}{dt} = -\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) \left( f(\mathbf{x}_1; \boldsymbol{\theta}_t) - y_1 \right) d t df ( x 1 ; θ t ) = − η Θ ∞ ( x 1 , x 1 ) ( f ( x 1 ; θ t ) − y 1 )
Let ϵ ( t ) = f ( x 1 ; θ t ) − y 1 \epsilon(t) = f(\mathbf{x}_1; \boldsymbol{\theta}_t) - y_1 ϵ ( t ) = f ( x 1 ; θ t ) − y 1 . Then d ϵ ( t ) d t = − η Θ ∞ ( x 1 , x 1 ) ϵ ( t ) \frac{d\epsilon(t)}{dt} = -\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) \epsilon(t) d t d ϵ ( t ) = − η Θ ∞ ( x 1 , x 1 ) ϵ ( t ) , yielding:
ϵ ( t ) = ϵ ( 0 ) exp ( − η Θ ∞ ( x 1 , x 1 ) t ) = ( f ( x 1 ; θ 0 ) − y 1 ) e − η Θ ∞ ( x 1 , x 1 ) t \epsilon(t) = \epsilon(0) \exp\left( -\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) t \right) = (f(\mathbf{x}_1; \boldsymbol{\theta}_0) - y_1) e^{-\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) t} ϵ ( t ) = ϵ ( 0 ) exp ( − η Θ ∞ ( x 1 , x 1 ) t ) = ( f ( x 1 ; θ 0 ) − y 1 ) e − η Θ ∞ ( x 1 , x 1 ) t
The training error decays exponentially with characteristic convergence time:
τ = 1 η Θ ∞ ( x 1 , x 1 ) \tau = \frac{1}{\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} τ = η Θ ∞ ( x 1 , x 1 ) 1
Step 2: Test Point Trajectory
For test input x ∗ \mathbf{x}^* x ∗ :
d f ( x ∗ ; θ t ) d t = − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ t ) − y 1 ) = − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ 0 ) − y 1 ) e − η Θ ∞ ( x 1 , x 1 ) t \frac{d f(\mathbf{x}^*; \boldsymbol{\theta}_t)}{dt} = -\eta \Theta_\infty(\mathbf{x}^*, \mathbf{x}_1) \left( f(\mathbf{x}_1; \boldsymbol{\theta}_t) - y_1 \right) = -\eta \Theta_\infty(\mathbf{x}^*, \mathbf{x}_1) (f(\mathbf{x}_1; \boldsymbol{\theta}_0) - y_1) e^{-\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) t} d t df ( x ∗ ; θ t ) = − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ t ) − y 1 ) = − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ 0 ) − y 1 ) e − η Θ ∞ ( x 1 , x 1 ) t
Integrating from 0 0 0 to t t t :
f ( x ∗ ; θ t ) = f ( x ∗ ; θ 0 ) − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ 0 ) − y 1 ) ∫ 0 t e − η Θ ∞ ( x 1 , x 1 ) s d s = f ( x ∗ ; θ 0 ) + Θ ∞ ( x ∗ , x 1 ) Θ ∞ ( x 1 , x 1 ) ( 1 − e − η Θ ∞ ( x 1 , x 1 ) t ) ( y 1 − f ( x 1 ; θ 0 ) ) \begin{aligned}
f(\mathbf{x}^*; \boldsymbol{\theta}_t) &= f(\mathbf{x}^*; \boldsymbol{\theta}_0) - \eta \Theta_\infty(\mathbf{x}^*, \mathbf{x}_1) (f(\mathbf{x}_1; \boldsymbol{\theta}_0) - y_1) \int_0^t e^{-\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) s} \, ds \\
&= f(\mathbf{x}^*; \boldsymbol{\theta}_0) + \frac{\Theta_\infty(\mathbf{x}^*, \mathbf{x}_1)}{\Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} \left( 1 - e^{-\eta \Theta_\infty(\mathbf{x}_1, \mathbf{x}_1) t} \right) \left( y_1 - f(\mathbf{x}_1; \boldsymbol{\theta}_0) \right)
\end{aligned} f ( x ∗ ; θ t ) = f ( x ∗ ; θ 0 ) − η Θ ∞ ( x ∗ , x 1 ) ( f ( x 1 ; θ 0 ) − y 1 ) ∫ 0 t e − η Θ ∞ ( x 1 , x 1 ) s d s = f ( x ∗ ; θ 0 ) + Θ ∞ ( x 1 , x 1 ) Θ ∞ ( x ∗ , x 1 ) ( 1 − e − η Θ ∞ ( x 1 , x 1 ) t ) ( y 1 − f ( x 1 ; θ 0 ) )
Step 3: Asymptotic Generalization
As t → ∞ t \to \infty t → ∞ , taking expectation over initialization (f 0 ∼ G P ( 0 , K ) f_0 \sim \mathcal{GP}(0, \mathcal{K}) f 0 ∼ G P ( 0 , K ) with zero mean):
E [ f ∞ ( x ∗ ) ] = Θ ∞ ( x ∗ , x 1 ) Θ ∞ ( x 1 , x 1 ) y 1 \mathbb{E}[f_\infty(\mathbf{x}^*)] = \frac{\Theta_\infty(\mathbf{x}^*, \mathbf{x}_1)}{\Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} y_1 E [ f ∞ ( x ∗ )] = Θ ∞ ( x 1 , x 1 ) Θ ∞ ( x ∗ , x 1 ) y 1
If the true underlying target function is y ( x ∗ ) y(\mathbf{x}^*) y ( x ∗ ) , the generalization error on x ∗ \mathbf{x}^* x ∗ is:
Error ( x ∗ ) = ∣ Θ ∞ ( x ∗ , x 1 ) Θ ∞ ( x 1 , x 1 ) y 1 − y ( x ∗ ) ∣ \text{Error}(\mathbf{x}^*) = \left| \frac{\Theta_\infty(\mathbf{x}^*, \mathbf{x}_1)}{\Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} y_1 - y(\mathbf{x}^*) \right| Error ( x ∗ ) = Θ ∞ ( x 1 , x 1 ) Θ ∞ ( x ∗ , x 1 ) y 1 − y ( x ∗ )
Generalization succeeds if and only if the normalized kernel similarity Θ ∞ ( x ∗ , x 1 ) Θ ∞ ( x 1 , x 1 ) \frac{\Theta_\infty(\mathbf{x}^*, \mathbf{x}_1)}{\Theta_\infty(\mathbf{x}_1, \mathbf{x}_1)} Θ ∞ ( x 1 , x 1 ) Θ ∞ ( x ∗ , x 1 ) accurately mirrors the true functional correlation y ( x ∗ ) y 1 \frac{y(\mathbf{x}^*)}{y_1} y 1 y ( x ∗ ) .