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Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

Machine Learning · Computer Science 2024-10-04 Huaisheng Zhu , Teng Xiao , Vasant G Honavar

Unlocking the next generation of biotechnology and therapeutic innovation demands overcoming the inherent complexity and resource-intensity of conventional protein engineering methods. Recent GenAI-powered computational techniques often…

With the emergence of diffusion models as a frontline generative model, many researchers have proposed molecule generation techniques with conditional diffusion models. However, the unavoidable discreteness of a molecule makes it difficult…

Machine Learning · Computer Science 2025-06-05 Jinho Chang , Jong Chul Ye

Diffusion models have become the mainstream architecture for text-to-image generation, achieving remarkable progress in visual quality and prompt controllability. However, current inference pipelines generally lack interpretable semantic…

Computer Vision and Pattern Recognition · Computer Science 2025-05-27 Zheqi Lv , Junhao Chen , Qi Tian , Keting Yin , Shengyu Zhang , Fei Wu

When Masked Diffusion Models (MDMs) generate sequences through iterative refinement, the rich internal computation over masked positions is discarded, forcing every subsequent refinement step to recompute the valuable internal information…

Autoregressive language models (ARMs) deliver strong likelihoods, but are inherently serial: they generate one token per forward pass, which limits throughput and inflates latency for long sequences. Diffusion Language Models (DLMs)…

Computation and Language · Computer Science 2026-04-14 Amin Karimi Monsefi , Nikhil Bhendawade , Manuel Rafael Ciosici , Dominic Culver , Yizhe Zhang , Irina Belousova

Diffusion large language models (dLLMs) are emerging as promising alternatives to autoregressive (AR) LLMs. Recently, this paradigm has been extended to multimodal tasks, leading to the development of diffusion multimodal large language…

Artificial Intelligence · Computer Science 2026-04-08 Keuntae Kim , Mingyu Kang , Yong Suk Choi

A plethora of protein language models have been released in recent years. Yet comparatively little work has addressed how to best sample from them to optimize desired biological properties. We fill this gap by proposing a flexible,…

Machine Learning · Computer Science 2026-05-08 Calvin McCarter , Nick Bhattacharya , Sebastian W. Ober , Hunter Elliott

Large Language Models (LLMs) excel at generating fluent text but struggle to enforce external constraints because they generate tokens sequentially without explicit control mechanisms. GenCP addresses this limitation by combining LLM…

Computation and Language · Computer Science 2025-06-02 Alexandre Bonlarron , Florian Régin , Elisabetta De Maria , Jean-Charles Régin

We introduce Concept Bottleneck Protein Language Models (CB-pLM), a generative masked language model with a layer where each neuron corresponds to an interpretable concept. Our architecture offers three key benefits: i) Control: We can…

Diffusion language models (DLMs) have emerged as a promising alternative to autoregressive models for faster inference via parallel token generation. We provide a rigorous foundation for this advantage by formalizing a model of parallel…

Machine Learning · Computer Science 2026-01-01 Haozhe Jiang , Nika Haghtalab , Lijie Chen

Masked diffusion models (MDMs) have emerged as a promising approach for language modeling, yet they face a performance gap compared to autoregressive models (ARMs) and require more training iterations. In this work, we present the…

Machine Learning · Computer Science 2026-01-26 Mahdi Karami , Ali Ghodsi

Deep learning recommendation models (DLRMs) are widely used in industry, and their memory capacity requirements reach the terabyte scale. Tiered memory architectures provide a cost-effective solution but introduce challenges in…

Performance · Computer Science 2025-11-12 Jie Ren , Bin Ma , Shuangyan Yang , Benjamin Francis , Ehsan K. Ardestani , Min Si , Dong Li

Diffusion language models have recently emerged as a competitive alternative to autoregressive language models. Beyond next-token generation, they are more efficient and flexible by enabling parallel and any-order token generation. However,…

Machine Learning · Computer Science 2025-11-18 Chenxiao Yang , Cai Zhou , David Wipf , Zhiyuan Li

Generating high-quality physically based rendering (PBR) materials is important to achieve realistic rendering in the downstream tasks, yet it remains challenging due to the intertwined effects of materials and lighting. While existing…

Computer Vision and Pattern Recognition · Computer Science 2025-03-17 Xiaokang Wei , Bowen Zhang , Xianghui Yang , Yuxuan Wang , Chunchao Guo , Xi Zhao , Yan Luximon

Preference-conditioned image generation seeks to adapt generative models to individual users, producing outputs that reflect personal aesthetic choices beyond the given textual prompt. Despite recent progress, existing approaches either…

Computer Vision and Pattern Recognition · Computer Science 2025-12-09 Wenyi Mo , Tianyu Zhang , Yalong Bai , Ligong Han , Ying Ba , Dimitris N. Metaxas

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…

Biomolecules · Quantitative Biology 2024-03-01 Zhilin Huang , Ling Yang , Zaixi Zhang , Xiangxin Zhou , Yu Bao , Xiawu Zheng , Yuwei Yang , Yu Wang , Wenming Yang

Previous efforts have managed to generate production-ready 3D assets from text or images. However, these methods primarily employ NeRF or 3D Gaussian representations, which are not adept at producing smooth, high-quality geometries required…

Graphics · Computer Science 2024-10-15 Rengan Xie , Wenting Zheng , Kai Huang , Yizheng Chen , Qi Wang , Qi Ye , Wei Chen , Yuchi Huo

Masked Diffusion Language Models (MDLMs) enable parallel token decoding, providing a promising alternative to the sequential nature of autoregressive generation. However, their iterative denoising process remains computationally expensive…

Computation and Language · Computer Science 2026-03-10 Younjoo Lee , Junghoo Lee , Seungkyun Dan , Jaiyoung Park , Jung Ho Ahn

Large language models (LLMs) represent a significant advancement in integrating physical robots with AI-driven systems. We showcase the capabilities of our framework within the context of the real-world household competition. This research…

Robotics · Computer Science 2025-01-29 Shady Nasrat , Myungsu Kim , Seonil Lee , Jiho Lee , Yeoncheol Jang , Seung-joon Yi
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