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Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only…

机器学习 · 计算机科学 2023-06-01 Songtao Liu , Zhengkai Tu , Minkai Xu , Zuobai Zhang , Lu Lin , Rex Ying , Jian Tang , Peilin Zhao , Dinghao Wu

LLMs have demonstrated strong mathematical reasoning abilities by leveraging reinforcement learning with long chain-of-thought, yet they continue to struggle with theorem proving due to the lack of clear supervision signals when solely…

Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to…

机器学习 · 计算机科学 2022-03-15 Wenhao Gao , Rocío Mercado , Connor W. Coley

Machine learning models play a vital role in making predictions and deriving insights from data and are being increasingly used for causal inference. To preserve user privacy, it is important to enable the model to forget some of its…

机器学习 · 计算机科学 2023-08-29 Vikas Ramachandra , Mohit Sethi

Provenance plays a crucial role in scientific workflow execution, for instance by providing data for failure analysis, real-time monitoring, or statistics on resource utilization for right-sizing allocations. The workflows themselves,…

分布式、并行与集群计算 · 计算机科学 2025-11-12 Vasilis Bountris , Lauritz Thamsen , Ulf Leser

Vision-language process reward models (VL-PRMs) are increasingly used to score intermediate reasoning steps and rerank candidates under test-time scaling. However, they often function as black-box judges: a low step score may reflect a…

计算机视觉与模式识别 · 计算机科学 2026-05-12 Junxin Wang , Dai Guan , Weijie Qiu , Zhihang Li , Yongbo Gai , Zhengyi Yang , Mengyu Zhou , Erchao Zhao , Xiaoxi Jiang , Guanjun Jiang

With recent advancements in large language models, methods like chain-of-thought prompting to elicit reasoning chains have been shown to improve results on reasoning tasks. However, tasks that require multiple steps of reasoning still pose…

Process reward models (PRMs) rely on high-quality process supervision data, yet existing construction methods often provide limited control over error location, error type, and trajectory consistency. We propose a controllable and…

人工智能 · 计算机科学 2026-05-05 Yinghui Chi , Lucien Wang

Despite rapid progress, multimodal reasoning still lacks a systematic approach to synthesize large-scale vision-centric datasets beyond visual math. We introduce a framework able to synthesize vision-centric problems spanning diverse levels…

计算机视觉与模式识别 · 计算机科学 2026-02-18 David Acuna , Chao-Han Huck Yang , Yuntian Deng , Jaehun Jung , Ximing Lu , Prithviraj Ammanabrolu , Hyunwoo Kim , Yuan-Hong Liao , Yejin Choi

While Large Language Models (LLMs) demonstrate immense potential for automating integrated circuit (IC) development, their practical deployment is fundamentally limited by restricted context windows. Existing context-extension methods…

人工智能 · 计算机科学 2025-12-08 Changwen Xing , SamZaak Wong , Xinlai Wan , Yanfeng Lu , Mengli Zhang , Zebin Ma , Lei Qi , Zhengxiong Li , Nan Guan , Zhe Jiang , Xi Wang , Jun Yang

Recent breakthroughs in reasoning models have markedly advanced the reasoning capabilities of large language models, particularly via training on tasks with verifiable rewards. Yet, a significant gap persists in their adaptation to real…

计算机视觉与模式识别 · 计算机科学 2025-10-28 Jiaao Yu , Shenwei Li , Mingjie Han , Yifei Yin , Wenzheng Song , Chenghao Jia , Man Lan

Multimodal Stance Detection (MSD) is a crucial task for understanding public opinion on social media. Existing methods predominantly operate by learning to fuse modalities. They lack an explicit reasoning process to discern how inter-modal…

计算与语言 · 计算机科学 2026-01-06 Bingbing Wang , Zhengda Jin , Bin Liang , Wenjie Li , Jing Li , Ruifeng Xu , Min Zhang

Modern deployment often requires trading accuracy for efficiency under tight CPU and memory constraints, yet common compression proxies such as parameter count or FLOPs do not reliably predict wall-clock inference time. In particular,…

机器学习 · 计算机科学 2026-04-10 Longsheng Zhou , Yu Shen

Verification is crucial for effective mathematical reasoning. We present a new temporal consistency method where verifiers iteratively refine their judgments based on the previous assessment. Unlike one-round verification or multi-model…

计算与语言 · 计算机科学 2025-12-01 Jiacheng Guo , Yue Wu , Jiahao Qiu , Kaixuan Huang , Xinzhe Juan , Ling Yang , Mengdi Wang

Visual grounding focuses on establishing fine-grained alignment between vision and natural language, which has essential applications in multimodal reasoning systems. Existing methods use pre-trained query-agnostic visual backbones to…

计算机视觉与模式识别 · 计算机科学 2022-03-30 Jiabo Ye , Junfeng Tian , Ming Yan , Xiaoshan Yang , Xuwu Wang , Ji Zhang , Liang He , Xin Lin

Generative Recommendation has emerged as a promising paradigm, reformulating recommendation as a sequence-to-sequence generation task over hierarchical Semantic IDs. However, existing methods suffer from a critical issue we term Semantic…

信息检索 · 计算机科学 2026-01-09 Chengcheng Guo , Kuo Cai , Yu Zhou , Qiang Luo , Ruiming Tang , Han Li , Kun Gai , Guorui Zhou

We introduce TFRBench, the first benchmark designed to evaluate the reasoning capabilities of forecasting systems. Traditionally, time-series forecasting has been evaluated solely on numerical accuracy, treating foundation models as ``black…

Lithology classification in well logs is a fundamental geoscience data mining task that aims to infer rock types from multi dimensional geophysical sequences. Despite recent progress, existing approaches typically formulate the problem as a…

人工智能 · 计算机科学 2026-04-28 Yitong Zhou , Mingyue Cheng , Jiahao Wang , Qingyang Mao , Qi Liu

Large language models (LLMs) demonstrate considerable proficiency in numerous coding-related tasks; however, their capabilities in detecting software vulnerabilities remain limited. This limitation primarily stems from two factors: (1) the…

人工智能 · 计算机科学 2025-06-10 Xin-Cheng Wen , Yijun Yang , Cuiyun Gao , Yang Xiao , Deheng Ye

In current Large Language Models we can trust the production of smoothly flowing prose on the basis of the principles of machine learning. However, there is no comparably principled basis to justify trust in the content of the text…

人工智能 · 计算机科学 2026-05-15 Leslie G. Valiant
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