✗ Mechanism failed 2026

Killed-Brownian diffusion score

Implementation & benchmark of arXiv:2608.12376 — A Heat Kernel Expectation Approach to Boundary-Corrected Li--Yau Estimates for the Dirichlet Heat Equation

Usefulness7/10
Difficulty6/10
Novelty7/10

Source paper: A Heat Kernel Expectation Approach to Boundary-Corrected Li--Yau Estimates for the Dirichlet Heat Equation arXiv:2608.12376 ⓘ · analyzed Sep 1, 2026

AI-generated research hypothesis, automatically tested. Not peer-reviewed.

Idea description

Replace the standard Gaussian perturbation kernel in a diffusion model for nonnegative or half-space data with the exact Dirichlet heat kernel obtained by subtracting the reflected Gaussian. Train the score network against the analytic boundary-corrected score, preserving absorbing-boundary behavior without clipping, reflection heuristics, or an unconstrained coordinate transform.

Formulas

$$K_t(x,y)=\frac{1}{(4\pi t)^{n/2}}\left[\exp\left(-\frac{\|x-y\|^2}{4t}\right)-\exp\left(-\frac{\|x-\bar y\|^2}{4t}\right)\right],\qquad x_n,y_n>0,$$
$$\partial_{x_n}\log K_t(x,y)=-\frac{x_n-y_n}{2t}+\frac{y_n}{t\left(\exp(x_ny_n/t)-1\right)}=-\frac{x_n-y_n}{2t}+\frac{y_n}{2t}\left[\coth\left(\frac{x_ny_n}{2t}\right)-1\right],$$
$$\Delta_x\log w(x,t)\geq-\frac{n}{2t}-\frac{1}{x_n^2},\qquad w(x,t)=\int_HK_t(x,y)f(y)\,dy>0,$$
$$0<z\,\csch z<1\quad(z>0).$$

Mathematical statement

For the half-space H={x in R^n:x_n>0}, the Dirichlet heat kernel at diffusion time t>0 is K_t(x,y)=(4\pi t)^(-n/2)[exp(-||x-y||^2/(4t))-exp(-||x-\bar y||^2/(4t))], where \bar y=(y_1,...,y_{n-1},-y_n) is the reflection of y across the boundary. For positive initial data f, the heat solution is w(x,t)=\int_H K_t(x,y)f(y)\,dy. Normalizing K_t(x,\cdot)f(y) gives a probability measure, and Jensen's inequality yields the boundary-corrected estimate \Delta\log w(x,t)\ge -n/(2t)-1/x_n^2. The reflected Gaussian ratio is exp(-x_n y_n/t), producing the exact normal score correction \partial_{x_n}\log K_t(x,y)=-(x_n-y_n)/(2t)+y_n/[t(\exp(x_n y_n/t)-1)] = -(x_n-y_n)/(2t)+[y_n/(2t)](\coth(x_n y_n/(2t))-1). The bound 0<z\,\csch z<1 for z>0 controls the hyperbolic term. Here x is the perturbed state, y is the clean state, x_n,y_n are their distances to the boundary, and \Delta\log w is the spatial Laplacian of the log heat solution.

Implementation notes

Integrate this at the forward-noising and score-target construction of a continuous-time diffusion model whose state lies in H={x:x_n>0}; do not modify the U-Net or transformer initially. For each clean training example y and sampled time t, sample a perturbed x from the killed heat transition or use an analytically tractable positive proposal, then train a score network s_theta(x,t) with denoising score matching. The per-pair analytic target is g(x,y,t)=-(x-y)/(2t) for coordinates 1,...,n-1. For the normal coordinate use g_n=-(x_n-y_n)/(2t)+y_n/[t(expm1(x_n*y_n/t))]. Compute the second term stably with a small-z series y_n/t[1/z-1/2+z/12] when z=x_n*y_n/t is small, and use a reciprocal exponential form for large z. At sampling time, use the learned reverse SDE or probability-flow ODE, but parameterize x_n=softplus(h_n)+epsilon and add the analytic boundary score correction as a control variate: s_used=s_theta-g_model_estimate+g_boundary, where g_boundary is evaluated with the current predicted clean point or a one-step Tweedie estimate. Alternatively, start with direct target prediction and compare against clipping. The exact mathematics supplies K_t, g_n, and the inverse-square curvature bound; empirical components are the proposal sampler, time weighting, and any estimate of y from the network. First test on a 2D toy distribution supported on x_2>0, such as a Gaussian mixture at distances 0.01, 0.1, and 1 from the boundary, using a small MLP score model. Compare ordinary Gaussian DSM plus clipping, a log-coordinate baseline, and the killed-kernel target. Measure boundary violation rate, sliced Wasserstein distance, score error near x_2=0, and reverse-process stability at equal network evaluations. Success would be substantially lower boundary mass leakage and improved likelihood or Wasserstein error, especially for modes close to the absorbing boundary.

Verification

Mechanism failed

Stage 1 · Toy mechanism gate: Failed ✗

Stage 2 · Mechanism transferred to benchmark: Not tested

Stage 2 · Practical benchmark result: Not run

Methodology: Toy-system gate first; the benchmark stage runs only after a pass. How verification works

Stage 1 — Mechanism check agent confidence 9/10

Built and numerically tested the killed-Brownian kernel score, exact rejection sampler, curvature-bound verification, and a small CUDA MLP DSM comparison. The mechanism manifested: the boundary correction matched its asymptotics, exact Laplacian margins were positive at all tested points, and killed samples had zero leakage while Gaussian leakage increased with diffusion time. However, the killed-target MLP did not improve score MSE: 35.26 overall and 2507.84 near the boundary versus 5.47 and 104.18 for Gaussian DSM with clipping, so the proposed empirical win was not observed.

Agent confidence
9/10
Baseline
Gaussian DSM with clipping: score MSE 5.4733; near-boundary MSE 104.1750; negative rates at t=[0.005,0.02,0.08,0.2] = [20.68%,26.43%,30.33%,32.90%].
Idea
Killed-kernel DSM: score MSE 35.2571; near-boundary MSE 2507.8435; negative rate 0% at every tested t. Boundary correction small-z relative asymptotic error 8.38e-6; large-z normalized ratio 1.000045. Curvature-bound minimum margins at t=[0.005,0.02,0.08,0.2] = [1.0000,1.0054,1.9709,1.2016].

Limitations: Only a 2D three-point mixture, 700 MLP updates, one seed, and one tiny architecture were tested. No reverse-SDE/ODE sampling, likelihood, Wasserstein distance, log-coordinate comparison, or higher-dimensional data was evaluated.

How to run: python3 killed_brownian_experiment.py

Verdict computed by deterministic test code from paired-seed statistics — not by the language model.

Artifacts

Implementation overview ⬇ Download all as ZIP 4 files · code, reports and structured results