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20232026
most citedDeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies

8 citations · 16 across the 10 of their papers we have counts for

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7 papers · 1 filter

cs.LG2026

UNIFUSION: Adapting Autoregressive Language Models into Discrete Diffusion under a Unified Reverse-Rate Objective

Xiaoyi Jiang, Jingyuan Li, Yixuan Jiang +4

Existing methods mainly adapt pretrained autoregressive (AR) language models to masked diffusion, whereas we directly adapt them to uniform-noise diffusion, where every token remai…

cs.LG2026

Mean-to-Score Discrete Diffusion: Posterior-Mean Denoisers for Score Entropy

Jingyuan Li, Xiaoyi Jiang, Yixuan Jiang +4

Score Entropy Discrete Diffusion (SEDD) parameterizes discrete reverse processes with unconstrained positive score ratios. While positivity guarantees nonnegative reverse jump rate…

cs.LG2026

OLEDLM: A Unified Language Model for OLED Molecular Design

Fukang Wen, Yuchong Tang, Jingyuan Li +9

The development of organic light-emitting diode (OLED) materials faces the compounded challenges of an astronomically large chemical space, stringent quantum-chemical constraints,…

cs.LG2026

Neural Continuous-Time Markov Chain: Discrete Diffusion via Decoupled Jump Timing and Direction

Jingyuan Li, Xiaoyi Jiang, Fukang Wen +5

Discrete diffusion models based on continuous-time Markov chains (CTMCs) have shown strong performance on language and discrete data generation, yet existing approaches typically p…

cs.LG2025

Potential Score Matching: Debiasing Molecular Structure Sampling with Potential Energy Guidance

Liya Guo, Zun Wang, Chang Liu +3

The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challen…

cs.LG2025★ 2 cited

UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials

Gongbo Zhang, Yanting Li, Renqian Luo +31

Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from crit…