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Aligning large language models (LLMs) with human preferences is essential for safe and useful LLMs. Previous works mainly adopt reinforcement learning (RLHF) and direct preference optimization (DPO) with human feedback for alignment.…

Computation and Language · Computer Science 2023-10-03 Tianci Xue , Ziqi Wang , Heng Ji

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of…

Machine Learning · Computer Science 2023-01-04 Lirong Wu , Yufei Huang , Haitao Lin , Stan Z. Li

Direct Preference Optimization (DPO) has been widely adopted for large language model alignment due to its simple training procedure and lack of an explicit reward model. However, in iterative DPO, when the policy model from the previous…

Information Retrieval · Computer Science 2026-05-25 Lingling Fu , Yongfu Xu

Preference alignment in Large Language Models (LLMs) has significantly improved their ability to adhere to human instructions and intentions. However, existing direct alignment algorithms primarily focus on relative preferences and often…

Machine Learning · Computer Science 2025-05-13 Shenao Zhang , Zhihan Liu , Boyi Liu , Yufeng Zhang , Yingxiang Yang , Yongfei Liu , Liyu Chen , Tao Sun , Zhaoran Wang

Knowledge distillation (KD) is widely used to train small, high-performing student language models (LMs) using large teacher LMs. While effective in fine-tuning, KD during pre-training faces efficiency, flexibility, and effectiveness…

Computation and Language · Computer Science 2025-03-20 Yuxian Gu , Hao Zhou , Fandong Meng , Jie Zhou , Minlie Huang

Human preference alignment is critical in building powerful and reliable large language models (LLMs). However, current methods either ignore the multi-dimensionality of human preferences (e.g. helpfulness and harmlessness) or struggle with…

Machine Learning · Computer Science 2024-10-14 Xingzhou Lou , Junge Zhang , Jian Xie , Lifeng Liu , Dong Yan , Kaiqi Huang

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Computation and Language · Computer Science 2024-07-16 Dimitris Gkoumas

Preference learning provides a promising solution to address the limitations of supervised fine-tuning (SFT) for code language models, where the model is not explicitly trained to differentiate between correct and incorrect code. Recent…

Computation and Language · Computer Science 2024-10-15 Dylan Zhang , Shizhe Diao , Xueyan Zou , Hao Peng

Ensuring AI models align with human values is essential for their safety and functionality. Reinforcement learning from human feedback (RLHF) leverages human preferences to achieve this alignment. However, when preferences are sourced from…

Machine Learning · Computer Science 2025-02-10 Ryan Bahlous-Boldi , Li Ding , Lee Spector , Scott Niekum

Deep learning has transformed protein design, enabling accurate structure prediction, sequence optimization, and de novo protein generation. Advances in single-chain protein structure prediction via AlphaFold2, RoseTTAFold, ESMFold, and…

Machine Learning · Computer Science 2025-02-27 Gregory W. Kyro , Tianyin Qiu , Victor S. Batista

Accurate exploration of protein conformational ensembles is essential for uncovering function but remains hard because molecular-dynamics (MD) simulations suffer from high computational costs and energy-barrier trapping. This paper presents…

Machine Learning · Computer Science 2025-11-14 Yuancheng Sun , Yuxuan Ren , Zhaoming Chen , Xu Han , Kang Liu , Qiwei Ye

Multimodal learning is expected to boost model performance by integrating information from different modalities. However, its potential is not fully exploited because the widely-used joint training strategy, which has a uniform objective…

Computer Vision and Pattern Recognition · Computer Science 2024-10-16 Yake Wei , Di Hu , Henghui Du , Ji-Rong Wen

Large language models (LLMs) are increasingly adapted to proprietary and domain-specific corpora that contain sensitive information, creating a tension between formal privacy guarantees and efficient deployment through model compression.…

Machine Learning · Computer Science 2026-04-07 Fatemeh Khadem , Sajad Mousavi , Yi Fang , Yuhong Liu

Pre-trained protein models (PTPMs) represent a protein with one fixed embedding and thus are not capable for diverse tasks. For example, protein structures can shift, namely protein folding, between several conformations in various…

Artificial Intelligence · Computer Science 2022-02-08 Qiang Zhang , Zeyuan Wang , Yuqiang Han , Haoran Yu , Xurui Jin , Huajun Chen

Directed evolution is an iterative laboratory process of designing proteins with improved function by iteratively synthesizing new protein variants and evaluating their desired property with expensive and time-consuming biochemical…

Machine Learning · Computer Science 2025-09-08 Matouš Soldát , Jiří Kléma

As language models (LMs) become more capable, it is increasingly important to align them with human preferences. However, the dominant paradigm for training Preference Models (PMs) for that purpose suffers from fundamental limitations, such…

Computation and Language · Computer Science 2024-03-18 Dongyoung Go , Tomasz Korbak , Germán Kruszewski , Jos Rozen , Marc Dymetman

Large Language Models (LLMs) acquire extensive knowledge and remarkable abilities from extensive text corpora, making them powerful tools for various applications. To make LLMs more usable, aligning them with human preferences is essential.…

Computation and Language · Computer Science 2024-10-21 Mozhi Zhang , Pengyu Wang , Chenkun Tan , Mianqiu Huang , Dong Zhang , Yaqian Zhou , Xipeng Qiu

The alignment of large language models (LLMs) often assumes that using more clean data yields better outcomes, overlooking the match between model capacity and example difficulty. Challenging this, we propose a new principle: Preference…

Computation and Language · Computer Science 2025-05-15 Chengqian Gao , Haonan Li , Liu Liu , Zeke Xie , Peilin Zhao , Zhiqiang Xu

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

Large language models can be aligned with human preferences through offline reinforcement learning (RL) on small labeled datasets. While single-objective alignment is well-studied, many real-world applications demand the simultaneous…

Machine Learning · Computer Science 2026-04-17 Aadyot Bhatnagar , Peter Mørch Groth , Ali Madani