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Jeff Guo

@JeffGuo__

Researcher @IsomorphicLabs | Previously PhD student @SchwallerGroup | @MSFTResearch and @AstraZeneca
guojeff.github.io Joined December 2020
951 Following 818 Followers 111 Posts

Latest posts 5

Jeff Guo @JeffGuo__
Check out work led by @AntChen_ that introduces MARA to mitigate mode collapse in KL/entropy-regularized RL!

Focusing on molecular design, there is generally a trade-off between generating high reward samples and sample diversity. (1/2)
Anthony GX-Chen Verified account @AntChen_ Feb 4
RL causing diversity collapse in generative models (e.g. LLMs) is *not* a training failure.

It’s what KL / entropy-regularized RL is provably *designed* to do.

The good news: we have a simple, principled fix.

Accepted to #ICLR2026

🧵🔽 [1/n]
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Jeff Guo @JeffGuo__
Check out @JunwuChen25 work on applying RL for goal-directed materials generation! Also check out Junwu's ablation experiments in the Appendix demonstrating the effect of the algorithm's components on *modulating* the optimization efficiency-sample diversity trade-off.
Junwu Chen @JunwuChen25 Nov 10, 2025
Thrilled to share our new work MatInvent, a general and efficient reinforcement learning workflow that optimizes diffusion models for goal-directed crystal generation. Thanks to @JeffGuo__ , @efssh , @pschwllr , @SchwallerGroup , @NCCR_Catalysis .

arxiv.org/abs/2511.03112
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Jeff Guo @JeffGuo__
Check out the updated published version of our pre-print in @ChemicalScience!

(1) *General-purpose* generative model + retrosynthesis model = design molecules with optimized properties with an *explicit* predicted synthesis pathway

Paper: pubs.rsc.org/en/content/art…

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pubs.rsc.org Directly optimizing for synthesizability in generative molecular design using retrosynthesis models† Synthesizability in generative molecular design remains a pressing challenge. Existing methods to assess synthesizability include heuristics-based metrics
Jeff Guo @JeffGuo__ Jul 18, 2024
Molecular generative models can *directly* optimize for synthesizability using retrosynthesis models!

Check out initial results which can be an alternative to synthesizability-constrained generation

Pre-print: arxiv.org/abs/2407.12186…
Code: github.com/schwallergroup…

(1/2)
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