Stefan Gugler⚗️化学
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stevain.bsky.social
Stefan Gugler⚗️化学
@stevain.bsky.social
theoretical chemist and ml person 日本語おK  خلض
7/ Why it works? Our empirical analysis shows:

1. Straight trajectories near data (t ≈ 0) are important (see in the inset plot)
2. Broad support of pₜ(𝐱) early on → robust to errors (note how SMLD goes from small to huge range instead of staying the same)
March 12, 2025 at 3:55 PM
5/ Molecules in 8 Steps:

VP-ISSNR achieves 74% stability with 8 steps, 95% with 64 (SDE). Beats all baselines!
March 12, 2025 at 3:55 PM
4/ We propose a new VP schedule 📈:

Exponential inverse sigmoid SNR (ISSNR)→ rapid decay at start/end. Generalizes Optimal Transport Flow Matching.
March 12, 2025 at 3:55 PM
3/ VP variants improve existing schedules:

Take SMLD/EDM (exploding TV) → force TV=1. Result: +30% stability for molecules with 8 steps

(x-axis is NFE=number of function evals).
March 12, 2025 at 3:55 PM
2/ Most schedules (like EDM by Karras or SMLD (Song & Ermon) let TV explode (VE=variance exploding).

We show constant TV (variance preserving, VP) + optimized SNR works better (ISSNR)!

(it's a wild table, sorry, but notice our VP variants I circled)
March 12, 2025 at 3:55 PM
1/ Problem: Diffusion models are slow due to repeated evals but reducing steps hurts quality if the noise schedule isn’t optimal. Other schedules passively adjust variance. Can we do better?

🔑Insight: control Total Variance (TV) and signal-to-noise-ratio (SNR) independently!
March 12, 2025 at 3:55 PM
We have a new paper on diffusion!📄

Faster diffusion models with total variance/signal-to-noise ratio disentanglement! ⚡️

Our new work shows how to generate stable molecules in sometimes as little 8 steps and match EDM’s image quality with a uniform time grid. 🧵
March 12, 2025 at 3:55 PM
our GPU cluster tonight after the ICML deadline
January 31, 2025 at 5:55 PM
stuff like this, (Ala)_2 at 2 fs or water at 1 fs? at <=0.5 fs they wouldn't explode for curl free forces, i assume?
December 17, 2024 at 4:50 PM
The Pillar of Autumn (i know, i know)
November 19, 2024 at 10:40 PM
its the dawn of the new millennium and you're somehow listening to panchiko
November 11, 2023 at 4:41 PM
me rn
November 11, 2023 at 4:15 PM
The issue is that Bayesians (me too!) are sometimes quick to doodle some Gaussians and smugly show how we update beliefs. But the distribution of the belief (e.g. fat-tailed or not??) doesn't often enter the convo.
September 13, 2023 at 9:34 AM
Student-t (left) vs Gaussian (right) with their log probabilities (below), sort of illustrating the student's fat tails.
September 13, 2023 at 9:32 AM