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With the exponential increase of the protein sequence databases over time, multiple-sequence alignment (MSA) methods, like PSI-BLAST, perform exhaustive and time-consuming database search to retrieve evolutionary information. The resulting…

Quantitative Methods · Quantitative Biology 2023-08-21 Issar Arab

Full integration of robots into real-life applications necessitates their ability to interpret and execute natural language directives from untrained users. Given the inherent variability in human language, equivalent directives may be…

Robotics · Computer Science 2025-04-08 Eran Beeri Bamani , Eden Nissinman , Rotem Atari , Nevo Heimann Saadon , Avishai Sintov

Diffusion language models (DLMs) have shown strong potential for general natural language tasks with in-context examples. However, due to the bidirectional attention mechanism, DLMs incur substantial computational cost as context length…

Computation and Language · Computer Science 2026-01-07 Yang Li , Han Meng , Chenan Wang , Haipeng Chen

Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems of biological interest. To explore the opportunities offered…

Biomolecules · Quantitative Biology 2025-08-07 Mhd Hussein Murtada , Z. Faidon Brotzakis , Michele Vendruscolo

Protein language models (PLMs) have advanced computational protein science through large-scale pretraining and scalable architectures. In parallel, reinforcement learning (RL) has broadened exploration and enabled precise multi-objective…

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…

While Diffusion Language Models (DLMs) are theoretically well-suited for iterative refinement due to their non-causal structure, they often fail to reliably revise incorrect tokens in practice. The key challenge lies in the model's…

Machine Learning · Computer Science 2026-01-30 Shuibai Zhang , Fred Zhangzhi Peng , Yiheng Zhang , Jin Pan , Grigorios G. Chrysos

Pretrained language models (PTLMs) are typically learned over a large, static corpus and further fine-tuned for various downstream tasks. However, when deployed in the real world, a PTLM-based model must deal with data distributions that…

Computation and Language · Computer Science 2022-07-20 Xisen Jin , Dejiao Zhang , Henghui Zhu , Wei Xiao , Shang-Wen Li , Xiaokai Wei , Andrew Arnold , Xiang Ren

Recent endeavors in Multimodal Large Language Models (MLLMs) aim to unify visual comprehension and generation by combining LLM and diffusion models, the state-of-the-art in each task, respectively. Existing approaches rely on spatial visual…

Computer Vision and Pattern Recognition · Computer Science 2025-04-22 Kaihang Pan , Wang Lin , Zhongqi Yue , Tenglong Ao , Liyu Jia , Wei Zhao , Juncheng Li , Siliang Tang , Hanwang Zhang

Diffusion Language Models (DLMs) offer a promising parallel generation paradigm but suffer from slow inference due to numerous refinement steps and the inability to use standard KV caching. We introduce CDLM (Consistency Diffusion Language…

Machine Learning · Computer Science 2026-02-23 Minseo Kim , Chenfeng Xu , Coleman Hooper , Harman Singh , Ben Athiwaratkun , Ce Zhang , Kurt Keutzer , Amir Gholami

Deep learning approaches have produced substantial breakthroughs in fields such as image classification and natural language processing and are making rapid inroads in the area of protein design. Many generative models of proteins have been…

Machine Learning · Computer Science 2021-09-29 Alexey Strokach , Philip M. Kim

The parallels between protein sequences and natural language in their sequential structures have inspired the application of large language models (LLMs) to protein understanding. Despite the success of LLMs in NLP, their effectiveness in…

Quantitative Methods · Quantitative Biology 2024-07-09 Yiqing Shen , Zan Chen , Michail Mamalakis , Luhan He , Haiyang Xia , Tianbin Li , Yanzhou Su , Junjun He , Yu Guang Wang

Machine Learning-guided solutions for protein learning tasks have made significant headway in recent years. However, success in scientific discovery tasks is limited by the accessibility of well-defined and labeled in-domain data. To tackle…

Machine Learning · Computer Science 2023-01-06 Ria Vinod , Pin-Yu Chen , Payel Das

The paradigm of Large Language Models (LLMs) is currently defined by auto-regressive (AR) architectures, which generate text through a sequential ``brick-by-brick'' process. Despite their success, AR models are inherently constrained by a…

In this work, we propose Dimple, the first Discrete Diffusion Multimodal Large Language Model (DMLLM). We observe that training with a purely discrete diffusion approach leads to significant training instability, suboptimal performance, and…

Computer Vision and Pattern Recognition · Computer Science 2025-05-27 Runpeng Yu , Xinyin Ma , Xinchao Wang

Discrete diffusion models have recently emerged as strong alternatives to autoregressive language models, matching their performance through large-scale training. However, inference-time control remains relatively underexplored. In this…

Machine Learning · Computer Science 2026-04-09 Meihua Dang , Jiaqi Han , Minkai Xu , Kai Xu , Akash Srivastava , Stefano Ermon

We consider the protein sequence engineering problem, which aims to find protein sequences with high fitness levels, starting from a given wild-type sequence. Directed evolution has been a dominating paradigm in this field which has an…

Machine Learning · Computer Science 2025-01-20 Yinkai Wang , Jiaxing He , Yuanqi Du , Xiaohui Chen , Jianan Canal Li , Li-Ping Liu , Xiaolin Xu , Soha Hassoun

Diffusion language models (DLMs) have recently demonstrated capabilities that complement standard autoregressive (AR) models, particularly in non-sequential generation and bidirectional editing. Although recent work has shown that…

Machine Learning · Computer Science 2026-05-11 Fred Zhangzhi Peng , Alexis Fox , Anru R. Zhang , Alexander Tong

Current Large Language Models (LLMs) for understanding proteins primarily treats amino acid sequences as a text modality. Meanwhile, Protein Language Models (PLMs), such as ESM-2, have learned massive sequential evolutionary knowledge from…

Machine Learning · Computer Science 2024-12-17 Nuowei Liu , Changzhi Sun , Tao Ji , Junfeng Tian , Jianxin Tang , Yuanbin Wu , Man Lan

Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computation and Language · Computer Science 2021-11-01 Liang He , Shizhuo Zhang , Lijun Wu , Huanhuan Xia , Fusong Ju , He Zhang , Siyuan Liu , Yingce Xia , Jianwei Zhu , Pan Deng , Bin Shao , Tao Qin , Tie-Yan Liu