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Offline model-based optimization (MBO) seeks to discover high-performing designs using only a fixed dataset of past evaluations. Most existing methods rely on learning a surrogate model via regression and implicitly assume that good…

Machine Learning · Computer Science 2026-03-05 Shen-Huan Lyu , Rong-Xi Tan , Ke Xue , Yi-Xiao He , Yu Huang , Qingfu Zhang , Chao Qian

Diffusion Large Language Models (dLLMs) introduce a new paradigm for language generation, which in turn presents new challenges for aligning them with human preferences. In this work, we aim to improve the policy optimization for dLLMs by…

Optimizing complex systems, from discovering therapeutic drugs to designing high-performance materials, remains a fundamental challenge across science and engineering, as the underlying rules are often unknown and costly to evaluate.…

Machine Learning · Computer Science 2026-01-13 Tailin Zhou , Zhilin Chen , Wenlong Lyu , Zhitang Chen , Danny H. K. Tsang , Jun Zhang

Generative AI has redefined artificial intelligence, enabling the creation of innovative content and customized solutions that drive business practices into a new era of efficiency and creativity. In this paper, we focus on diffusion…

Machine Learning · Computer Science 2024-03-21 Zihao Li , Hui Yuan , Kaixuan Huang , Chengzhuo Ni , Yinyu Ye , Minshuo Chen , Mengdi Wang

The fine-tuning of Large Language Models (LLMs) has enabled them to recently achieve milestones in natural language processing applications. The emergence of ever larger LLMs has paved the way for more efficient fine-tuning methods. Among…

Computation and Language · Computer Science 2024-02-01 Christophe Tribes , Sacha Benarroch-Lelong , Peng Lu , Ivan Kobyzev

Offline model-based optimization (MBO) aims to identify a design that maximizes a black-box function using only a fixed, pre-collected dataset of designs and their corresponding scores. A common approach in offline MBO is to train a…

Machine Learning · Computer Science 2025-05-05 Rong-Xi Tan , Ke Xue , Shen-Huan Lyu , Haopu Shang , Yao Wang , Yaoyuan Wang , Sheng Fu , Chao Qian

Microstructure plays a critical role in determining the macroscopic properties of materials, with applications spanning alloy design, MEMS devices, and tissue engineering, among many others. Computational frameworks have been developed to…

Computational Engineering, Finance, and Science · Computer Science 2024-09-24 Nikita Kartashov , Nikolaos N. Vlassis

Masked diffusion large language models (dLLMs) are emerging as promising alternatives to autoregressive LLMs, offering competitive performance while supporting unique generation capabilities such as inpainting. We explore how inpainting can…

Machine Learning · Computer Science 2025-09-15 Siyan Zhao , Mengchen Liu , Jing Huang , Miao Liu , Chenyu Wang , Bo Liu , Yuandong Tian , Guan Pang , Sean Bell , Aditya Grover , Feiyu Chen

We propose a diffusion-based framework for prompt optimization that leverages Diffusion Language Models (DLMs) to iteratively refine system prompts through masked denoising. By conditioning on interaction traces, including user queries,…

Computation and Language · Computer Science 2026-02-24 Shiyu Wang , Haolin Chen , Liangwei Yang , Jielin Qiu , Rithesh Murthy , Ming Zhu , Zixiang Chen , Silvio Savarese , Caiming Xiong , Shelby Heinecke , Huan Wang

Analog circuit design requires substantial human expertise and involvement, which is a significant roadblock to design productivity. Bayesian Optimization (BO), a popular machine learning based optimization strategy, has been leveraged to…

Machine Learning · Computer Science 2025-04-04 Yuxuan Yin , Yu Wang , Boxun Xu , Peng Li

Diffusion models that are based on iterative denoising have been recently proposed and leveraged in various generation tasks like image generation. Whereas, as a way inherently built for continuous data, existing diffusion models still have…

Computation and Language · Computer Science 2023-04-11 Jiaao Chen , Aston Zhang , Mu Li , Alex Smola , Diyi Yang

Recent large language models (LLMs) have demonstrated strong reasoning capabilities that benefits from online reinforcement learning (RL). These capabilities have primarily been demonstrated within the left-to-right autoregressive (AR)…

Computation and Language · Computer Science 2025-06-04 Siyan Zhao , Devaansh Gupta , Qinqing Zheng , Aditya Grover

Optimizing black-box functions is a fundamental problem in science and engineering. To solve this problem, many approaches learn a surrogate function that estimates the underlying objective from limited historical evaluations. Large…

Machine Learning · Computer Science 2025-10-23 Tung Nguyen , Aditya Grover

Large Language Models (LLMs) have demonstrated remarkable reasoning abilities, prompting interest in their application as black-box optimizers. This paper asserts that LLMs possess the capability for zero-shot optimization across diverse…

Optimizing complex and high-dimensional black-box functions is ubiquitous in science and engineering fields. Unfortunately, the online evaluation of these functions is restricted due to time and safety constraints in most cases. In offline…

Machine Learning · Computer Science 2024-07-03 Taeyoung Yun , Sujin Yun , Jaewoo Lee , Jinkyoo Park

We present a masked diffusion language modeling framework for data-efficient training for the BabyLM 2025 Challenge. Our approach applies diffusion training objectives to language modeling under strict data constraints, incorporating…

Computation and Language · Computer Science 2025-09-08 Despoina Kosmopoulou , Efthymios Georgiou , Vaggelis Dorovatas , Georgios Paraskevopoulos , Alexandros Potamianos

Large Language Models (LLMs) have already been widely adopted for automated algorithm design, demonstrating strong abilities in generating and evolving algorithms across various fields. Existing work has largely focused on examining their…

Machine Learning · Computer Science 2026-03-04 Qi Huang , Furong Ye , Ananta Shahane , Thomas Bäck , Niki van Stein

Recent advances in diffusion language models (DLMs) have presented a promising alternative to traditional autoregressive large language models (LLMs). However, DLMs still lag behind LLMs in reasoning performance, especially as the number of…

Computation and Language · Computer Science 2025-10-27 Chenglong Wang , Yang Gan , Hang Zhou , Chi Hu , Yongyu Mu , Kai Song , Murun Yang , Bei Li , Chunliang Zhang , Tongran Liu , Jingbo Zhu , Zhengtao Yu , Tong Xiao

Data-driven black-box model-based optimization (MBO) problems arise in a great number of practical application scenarios, where the goal is to find a design over the whole space maximizing a black-box target function based on a static…

Machine Learning · Computer Science 2023-10-20 Mingcheng Chen , Haoran Zhao , Yuxiang Zhao , Hulei Fan , Hongqiao Gao , Yong Yu , Zheng Tian

Diffusion Language Models (DLMs) offer a promising alternative for language modeling by enabling parallel decoding through iterative refinement. However, most DLMs rely on hard binary masking and discrete token assignments, which hinder the…

Computation and Language · Computer Science 2026-01-19 Linhao Zhong , Linyu Wu , Bozhen Fang , Tianjian Feng , Chenchen Jing , Wen Wang , Jiaheng Zhang , Hao Chen , Chunhua Shen