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19962026
most citedJunction Tree Variational Autoencoder for Molecular Graph Generation

828 citations · 5.6k across the 171 of their papers we have counts for

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cs.LG2026

Diffusion Domain Expansion: Learning to Coordinate Pre-trained Diffusion Models

Egor Lifar, Semyon Savkin, Timur Garipov +2

In this paper, we propose Diffusion Domain Expansion (DDE), a method that efficiently extends pre-trained diffusion models to generate larger objects and handle more complex condit…

cs.LG2026

Online Reasoning Calibration: Test-Time Training Enables Generalizable Conformal LLM Reasoning

Cai Zhou, Zekai Wang, Menghua Wu +6

While test-time scaling has enabled large language models to solve highly difficult tasks, state-of-the-art results come at exorbitant compute costs. These inefficiencies can be at…

cs.LG2026

Rethinking Diffusion Models with Symmetries through Canonicalization with Applications to Molecular Graph Generation

Cai Zhou, Zijie Chen, Zian Li +7

Many generative tasks in chemistry and science involve distributions invariant to group symmetries (e.g., permutation and rotation). A common strategy enforces invariance and equiv…

cs.LG2026

Zatom-1: Towards a Multimodal Foundation Model for 3D Molecules and Materials

Alex Morehead, Miruna Cretu, Antonia Panescu +14

General-purpose 3D modeling in chemistry encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimi…

cs.LG2026

Diamond Maps: Efficient Reward Alignment via Stochastic Flow Maps

Peter Holderrieth, Douglas Chen, Luca Eyring +7

Flow and diffusion models produce high-quality samples, but adapting them to user preferences or constraints post-training remains costly and brittle, a challenge commonly called r…

cs.LG2025

Flow Map Distillation Without Data

Shangyuan Tong, Nanye Ma, Saining Xie +1

State-of-the-art flow models achieve remarkable quality but require slow, iterative sampling. To accelerate this, flow maps can be distilled from pre-trained teachers, a procedure…