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Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

生物大分子 · 定量生物学 2025-03-14 Jiarui Lu , Xiaoyin Chen , Stephen Zhewen Lu , Chence Shi , Hongyu Guo , Yoshua Bengio , Jian Tang

Protein language models (pLMs) have recently gained significant attention for their ability to uncover relationships between sequence, structure, and function from evolutionary statistics, thereby accelerating therapeutic drug discovery.…

机器学习 · 计算机科学 2026-03-04 Darshan Patil , Pranshu Malviya , Mathieu Reymond , Quentin Fournier , Sarath Chandar

We present FrameFlow, a method for fast protein backbone generation using SE(3) flow matching. Specifically, we adapt FrameDiff, a state-of-the-art diffusion model, to the flow-matching generative modeling paradigm. We show how flow…

While overparameterization in machine learning models offers great benefits in terms of optimization and generalization, it also leads to increased computational requirements as model sizes grow. In this work, we show that by leveraging the…

机器学习 · 计算机科学 2026-02-16 Can Yaras , Peng Wang , Laura Balzano , Qing Qu

Sparse Autoencoder (SAE) has emerged as a powerful tool for mechanistic interpretability of large language models. Recent works apply SAE to protein language models (PLMs), aiming to extract and analyze biologically meaningful features from…

定量方法 · 定量生物学 2026-01-21 Xiangyu Liu , Haodi Lei , Yi Liu , Yang Liu , Wei Hu

Designing protein sequences of both high fitness and novelty is a challenging task in data-efficient protein engineering. Exploration beyond wild-type neighborhoods often leads to biologically implausible sequences or relies on surrogate…

机器学习 · 计算机科学 2025-10-28 Michal Kmicikiewicz , Vincent Fortuin , Ewa Szczurek

The pre-training and fine-tuning paradigm has contributed to a number of breakthroughs in Natural Language Processing (NLP). Instead of directly training on a downstream task, language models are first pre-trained on large datasets with…

Resource-efficient training optimization techniques are becoming increasingly important as the size of large language models (LLMs) continues to grow. In particular, batch packing is commonly used in pre-training and supervised fine-tuning…

计算与语言 · 计算机科学 2026-03-02 Jaekyung Cho

Controlled generation with pre-trained Diffusion and Flow Matching models has vast applications. One strategy for guiding ODE-based generative models is through optimizing a target loss $R(x_1)$ while staying close to the prior…

机器学习 · 计算机科学 2025-03-11 Luran Wang , Chaoran Cheng , Yizhen Liao , Yanru Qu , Ge Liu

We propose a method to optimize language model pre-training data mixtures through efficient approximation of the cross-entropy loss corresponding to each candidate mixture via a Mixture of Data Experts (MDE). We use this approximation as a…

机器学习 · 计算机科学 2025-02-25 Lior Belenki , Alekh Agarwal , Tianze Shi , Kristina Toutanova

Post-training pruning has emerged as a crucial optimization technique as large language models (LLMs) continue to grow rapidly. However, the significant variations in weight distributions across different LLMs make fixed pruning strategies…

计算与语言 · 计算机科学 2025-05-26 Shuqi Liu , Bowei He , Han Wu , Linqi Song

Federated fine-tuning enables privacy-preserving LLM adaptation but faces a critical bottleneck: the disparity between LLMs' high memory demands and edge devices' limited capacity. To break the memory barrier, we propose Chain Federated…

分布式、并行与集群计算 · 计算机科学 2026-04-09 Yebo Wu , Jingguang Li , Chunlin Tian , Kahou Tam , Zhijiang Guo , Li Li

This work proposes an efficient method to enhance the quality of corrupted speech signals by leveraging both acoustic and visual cues. While existing diffusion-based approaches have demonstrated remarkable quality, their applicability is…

音频与语音处理 · 电气工程与系统科学 2024-06-14 Chaeyoung Jung , Suyeon Lee , Ji-Hoon Kim , Joon Son Chung

Despite the rapid development of large language models (LLMs), a fundamental challenge persists: the lack of high-quality optimization modeling datasets hampers LLMs' robust modeling of practical optimization problems from natural language…

人工智能 · 计算机科学 2025-02-24 Hongliang Lu , Zhonglin Xie , Yaoyu Wu , Can Ren , Yuxuan Chen , Zaiwen Wen

Adaptations facilitate efficient training of large backbone models, including diffusion models for image generation and transformer-based language models. While various adaptation techniques enhance performance with minimal computational…

机器学习 · 计算机科学 2025-06-06 Jae Wan Park , Junhyeok Kim , Youngjun Jun , Hyunah Ko , Seong Jae Hwang

Protein generative models have shown remarkable promise in protein design, yet their success rates remain constrained by reliance on curated sequence-structure datasets and by misalignment between supervised objectives and real design…

机器学习 · 计算机科学 2026-03-03 Ziwen Wang , Jiajun Fan , Ruihan Guo , Thao Nguyen , Heng Ji , Ge Liu

Inference-time scaling has emerged as a powerful technique for enhancing the reasoning performance of Large Language Models (LLMs). However, existing approaches often rely on heuristic strategies for parallel sampling, lacking a principled…

机器学习 · 计算机科学 2025-12-22 Youkang Wang , Jian Wang , Rubing Chen , Xiao-Yong Wei

Training data mixtures greatly impact the generalization performance of large language models. Existing domain reweighting methods often rely on costly weight computations and require retraining when new data is introduced. To this end, we…

机器学习 · 计算机科学 2025-06-02 Wanyun Xie , Francesco Tonin , Volkan Cevher

Large Language Models (LLMs) have demonstrated profound impact on Natural Language Processing (NLP) tasks. However, their effective deployment across diverse domains often require domain-specific adaptation strategies, as generic models may…

人工智能 · 计算机科学 2025-10-15 Jingyi Wang , Hongyuan Zhu , Ye Niu , Yunhui Deng

The adoption of Foundation Models in resource-constrained environments remains challenging due to their large size and inference costs. A promising way to overcome these limitations is post-training compression, which aims to balance…