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We describe a novel family of models of multi- layer feedforward neural networks in which the activation functions are encoded via penalties in the training problem. Our approach is based on representing a non-decreasing activation function…

Machine Learning · Computer Science 2018-06-22 Armin Askari , Geoffrey Negiar , Rajiv Sambharya , Laurent El Ghaoui

Neural networks have succeeded in many reasoning tasks. Empirically, these tasks require specialized network structures, e.g., Graph Neural Networks (GNNs) perform well on many such tasks, but less structured networks fail. Theoretically,…

Machine Learning · Computer Science 2020-02-18 Keyulu Xu , Jingling Li , Mozhi Zhang , Simon S. Du , Ken-ichi Kawarabayashi , Stefanie Jegelka

Advancements in artificial intelligence for molecular science are necessitating a paradigm shift from purely data-driven predictions to knowledge-guided computational reasoning. Existing molecular models are predominantly proprietary,…

Machine Learning · Computer Science 2026-03-16 Pengfei Liu , Shuang Ge , Jun Tao , Zhixiang Ren

Neural algorithmic reasoning is an emerging area of machine learning that focuses on building neural networks capable of solving complex algorithmic tasks. Recent advancements predominantly follow the standard supervised learning paradigm…

Machine Learning · Computer Science 2025-01-03 Hefei Li , Chao Peng , Chenyang Xu , Zhengfeng Yang

Chain-of-Thought (CoT) has been shown to significantly improve the reasoning accuracy of large language models (LLMs) on complex tasks. However, due to the autoregressive, step-by-step generation paradigm, existing CoT methods suffer from…

Artificial Intelligence · Computer Science 2026-03-03 Jiaquan Zhang , Chaoning Zhang , Shuxu Chen , Xudong Wang , Zhenzhen Huang , Pengcheng Zheng , Shuai Yuan , Sheng Zheng , Qigan Sun , Jie Zou , Lik-Hang Lee , Yang Yang

Knowledge Graphs (KGs) are becoming increasingly essential infrastructures in many applications while suffering from incompleteness issues. The KG completion task (KGC) automatically predicts missing facts based on an incomplete KG.…

Machine Learning · Computer Science 2022-07-18 Weijian Chen , Yixin Cao , Fuli Feng , Xiangnan He , Yongdong Zhang

The integration of large language models (LLMs) with external tools has significantly expanded the capabilities of AI agents. However, as the diversity of both LLMs and tools increases, selecting the optimal model-tool combination becomes a…

Computation and Language · Computer Science 2026-01-08 Jinyang Wu , Guocheng Zhai , Ruihan Jin , Jiahao Yuan , Yuhao Shen , Shuai Zhang , Zhengqi Wen , Jianhua Tao

The optimization problem behind neural networks is highly non-convex. Training with stochastic gradient descent and variants requires careful parameter tuning and provides no guarantee to achieve the global optimum. In contrast we show…

Machine Learning · Computer Science 2016-10-31 Antoine Gautier , Quynh Nguyen , Matthias Hein

We consider neural networks with a single hidden layer and non-decreasing homogeneous activa-tion functions like the rectified linear units. By letting the number of hidden units grow unbounded and using classical non-Euclidean…

Machine Learning · Computer Science 2016-11-01 Francis Bach

Large Language Models (LLMs) excel at intuitive, implicit reasoning. Guiding LLMs to construct thought chains can enhance their deliberate reasoning abilities, but also faces challenges such as hallucination. Knowledge Graphs (KGs) can…

Computation and Language · Computer Science 2025-03-07 Guangyi Liu , Yongqi Zhang , Yong Li , Quanming Yao

The performance of language models is commonly limited by insufficient knowledge and constrained reasoning. Prior approaches such as Retrieval-Augmented Generation (RAG) and Chain-of-Thought (CoT) address these issues by incorporating…

Information Retrieval · Computer Science 2026-03-31 Xinyi Duan , Yuanrong Tang , Jiangtao Gong

Multi-layer neural networks are among the most powerful models in machine learning, yet the fundamental reasons for this success defy mathematical understanding. Learning a neural network requires to optimize a non-convex high-dimensional…

Machine Learning · Statistics 2022-06-08 Song Mei , Andrea Montanari , Phan-Minh Nguyen

Retrieval-Augmented Generation (RAG) has significantly mitigated the hallucinations of Large Language Models (LLMs) by grounding the generation with external knowledge. Recent extensions of RAG to graph-based retrieval offer a promising…

Machine Learning · Computer Science 2025-09-23 Jialin Chen , Houyu Zhang , Seongjun Yun , Alejandro Mottini , Rex Ying , Xiang Song , Vassilis N. Ioannidis , Zheng Li , Qingjun Cui

Recent studies have combined Large Language Models (LLMs) with Knowledge Graphs (KGs) to enhance reasoning, improving inference accuracy without additional training while mitigating hallucination. However, existing frameworks still suffer…

Computation and Language · Computer Science 2025-11-11 Sumin Jo , Junseong Choi , Jiho Kim , Edward Choi

Inspired by Gauss-Newton-like methods, we study the benefit of leveraging the structure of deep learning objectives, namely, the composition of a convex loss function and of a nonlinear network, in order to derive better direction oracles…

Machine Learning · Computer Science 2023-10-30 Vincent Roulet , Mathieu Blondel

The storage capacity of a binary classification model is the maximum number of random input-output pairs per parameter that the model can learn. It is one of the indicators of the expressive power of machine learning models and is important…

Disordered Systems and Neural Networks · Physics 2024-12-02 Sota Nishiyama , Masayuki Ohzeki

Large language models based Multi Agent Systems (MAS) have demonstrated promising performance for enhancing the efficiency and accuracy of code generation tasks. However,most existing methods follow a conventional sequence of planning,…

Software Engineering · Computer Science 2025-02-03 Yanlong Li , Jindong Li , Qi Wang , Menglin Yang , He Kong , Shengsheng Wang

We consider optimizing two-layer neural networks in the mean-field regime where the learning dynamics of network weights can be approximated by the evolution in the space of probability measures over the weight parameters associated with…

Machine Learning · Computer Science 2022-10-19 Jingwei Zhang , Xunpeng Huang , Jincheng Yu

Geometric algebra is an optimal frame work for calculating with vectors. The geometric algebra of a space includes elements that represent all the its subspaces (lines, planes, volumes, ...). Conformal geometric algebra expands this…

Computer Vision and Pattern Recognition · Computer Science 2013-06-07 Eckhard Hitzer

We prove that training neural networks on 1-D data is equivalent to solving convex Lasso problems with discrete, explicitly defined dictionary matrices. We consider neural networks with piecewise linear activations and depths ranging from 2…

Machine Learning · Computer Science 2024-07-25 Emi Zeger , Yifei Wang , Aaron Mishkin , Tolga Ergen , Emmanuel Candès , Mert Pilanci