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Reinforcement Learning with Verifiable Rewards (RLVR) significantly enhances the reasoning capability of Large Language Models (LLMs). Current RLVR approaches typically conduct training across all generated tokens, but neglect to explore…

Computation and Language · Computer Science 2025-12-18 Yiliu Sun , Zicheng Zhao , Yang Wei , Yanfang Zhang , Chen Gong

Reinforcement Learning with Verifiable Rewards (RLVR) has proven effective for enhancing Large Language Models (LLMs) on complex reasoning tasks. However, existing methods suffer from an exploration dilemma: the sharply peaked initial…

Artificial Intelligence · Computer Science 2025-09-30 Yuhua Jiang , Jiawei Huang , Yufeng Yuan , Xin Mao , Yu Yue , Qianchuan Zhao , Lin Yan

Lead optimization in drug discovery requires efficiently navigating vast chemical space through iterative cycles to enhance molecular properties while preserving structural similarity to the original lead compound. Despite recent advances,…

Machine Learning · Computer Science 2025-09-29 Ziqing Wang , Yibo Wen , William Pattie , Xiao Luo , Weimin Wu , Jerry Yao-Chieh Hu , Abhishek Pandey , Han Liu , Kaize Ding

Large language models (LLMs) benefit substantially from supervised fine-tuning (SFT) and reinforcement learning with verifiable rewards (RLVR) in reasoning tasks. However, these recipes perform poorly in instruction-based molecular…

Machine Learning · Computer Science 2026-03-09 Xuan Li , Zhanke Zhou , Zongze Li , Jiangchao Yao , Yu Rong , Lu Zhang , Bo Han

The design of reliable, valid, and diverse molecules is fundamental to modern drug discovery, as improved molecular generation supports efficient exploration of the chemical space for potential drug candidates and reduces the cost of early…

Machine Learning · Computer Science 2026-01-19 Jacob Ede Levine , Yun Lyan Luo , Sai Chandra Kosaraju

Training large language models (LLMs) with reinforcement learning (RL) methods such as PPO and GRPO commonly relies on ratio clipping to stabilise updates. While effective at preventing instability, clipping discards information, introduces…

Machine Learning · Computer Science 2026-02-02 Madeleine Dwyer , Adam Sobey , Adriane Chapman

The rapid rise of synthetic media has made deepfake detection a critical challenge for online safety and trust. Progress remains constrained by the scarcity of large, high-quality datasets. Although multimodal large language models (LLMs)…

Computer Vision and Pattern Recognition · Computer Science 2026-05-11 Tuan Nguyen , Naseem Khan , Khang Tran , NhatHai Phan , Issa Khalil

Reinforcement Learning with Verifiable Rewards (RLVR) has proven to be a highly effective strategy for endowing Large Language Models (LLMs) with robust multi-step reasoning abilities. However, its design and optimizations remain tailored…

Computation and Language · Computer Science 2026-04-15 Zhenhailong Wang , Xuehang Guo , Sofia Stoica , Haiyang Xu , Hongru Wang , Hyeonjeong Ha , Xiusi Chen , Yangyi Chen , Ming Yan , Fei Huang , Heng Ji

Reinforcement learning (RL) has become a cornerstone for fine-tuning Large Language Models (LLMs), with Proximal Policy Optimization (PPO) serving as the de facto standard algorithm. Despite its ubiquity, we argue that the core ratio…

Machine Learning · Computer Science 2026-05-27 Penghui Qi , Xiangxin Zhou , Zichen Liu , Tianyu Pang , Chao Du , Min Lin , Wee Sun Lee

Developing new drugs is laborious and costly, demanding extensive time investment. In this paper, we introduce a de-novo drug design strategy, which harnesses the capabilities of language models to devise targeted drugs for specific…

Biomolecules · Quantitative Biology 2025-05-20 Salma J. Ahmed , Emad A. Mohammed

E-commerce platforms and payment solution providers face increasingly sophisticated fraud schemes, ranging from identity theft and account takeovers to complex money laundering operations that exploit the speed and anonymity of digital…

Artificial Intelligence · Computer Science 2026-01-12 Cooper Lin , Yanting Zhang , Maohao Ran , Wei Xue , Hongwei Fan , Yibo Xu , Zhenglin Wan , Sirui Han , Yike Guo , Jun Song

Multimodal large language models (MLLMs) have shown promising capabilities in reasoning tasks, yet still struggle with complex problems requiring explicit self-reflection and self-correction, especially compared to their unimodal text-based…

Computation and Language · Computer Science 2025-10-07 Zhongwei Wan , Zhihao Dou , Che Liu , Yu Zhang , Dongfei Cui , Qinjian Zhao , Hui Shen , Jing Xiong , Yi Xin , Yifan Jiang , Chaofan Tao , Yangfan He , Mi Zhang , Shen Yan

Reinforcement learning (RL) has emerged as a powerful framework for improving the reasoning capabilities of large language models (LLMs). However, most existing RL approaches rely on sparse outcome rewards, which fail to credit correct…

Machine Learning · Computer Science 2026-01-28 Haolin Liu , Dian Yu , Sidi Lu , Yujun Zhou , Rui Liu , Zhenwen Liang , Haitao Mi , Chen-Yu Wei , Dong Yu

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However,…

Computation and Language · Computer Science 2025-09-30 Wen Tao , Jing Tang , Alvin Chan , Bryan Hooi , Baolong Bi , Nanyun Peng , Yuansheng Liu , Yiwei Wang

Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated,…

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Machine Learning · Computer Science 2025-02-12 Xuefeng Liu , Songhao Jiang , Siyu Chen , Zhuoran Yang , Yuxin Chen , Ian Foster , Rick Stevens

Large Language Models (LLMs) can generate plausible code, but in settings that require exact stdin/stdout behavior they frequently produce programs that compile yet fail tests, and in some cases they introduce security-sensitive patterns.…

Cryptography and Security · Computer Science 2026-01-06 Suryansh Singh Sijwali , Suman Saha

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as an effective approach for improving the reasoning abilities of large language models (LLMs). The Group Relative Policy Optimization (GRPO) family has demonstrated strong…

Computation and Language · Computer Science 2025-11-10 Chenxi Liu , Junjie Liang , Yuqi Jia , Bochuan Cao , Yang Bai , Heng Huang , Xun Chen

Deep reinforcement learning has demonstrated remarkable achievements across diverse domains such as video games, robotic control, autonomous driving, and drug discovery. Common methodologies in partially-observable domains largely lean on…

Machine Learning · Computer Science 2024-02-15 Michael Lanier , Ying Xu , Nathan Jacobs , Chongjie Zhang , Yevgeniy Vorobeychik

We reveal a critical yet underexplored flaw in Large Vision-Language Models (LVLMs): even when these models know the correct answer, they frequently arrive there through incorrect reasoning paths. The core issue is not a lack of knowledge,…

Computer Vision and Pattern Recognition · Computer Science 2025-12-09 Chaoyang Wang , Yangfan He , Yiyang Zhou , Yixuan Wang , Jiaqi Liu , Peng Xia , Zhengzhong Tu , Mohit Bansal , Huaxiu Yao
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