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Transformer-based large language models have remarkable potential to accelerate design optimization for applications such as drug development and materials discovery. Self-supervised pretraining of transformer models requires large-scale…

Machine Learning · Computer Science 2023-10-27 Pei Zhang , Logan Kearney , Debsindhu Bhowmik , Zachary Fox , Amit K. Naskar , John Gounley

The ability to plan for multi-step manipulation tasks in unseen situations is crucial for future home robots. But collecting sufficient experience data for end-to-end learning is often infeasible in the real world, as deploying robots in…

Robotics · Computer Science 2022-05-18 Chen Wang , Danfei Xu , Li Fei-Fei

Genomic selection (GS), as a critical crop breeding strategy, plays a key role in enhancing food production and addressing the global hunger crisis. The predominant approaches in GS currently revolve around employing statistical methods for…

Machine Learning · Computer Science 2024-06-25 Renqi Chen , Wenwei Han , Haohao Zhang , Haoyang Su , Zhefan Wang , Xiaolei Liu , Hao Jiang , Wanli Ouyang , Nanqing Dong

The last decade has witnessed an experimental revolution in data science and machine learning, epitomised by deep learning methods. Indeed, many high-dimensional learning tasks previously thought to be beyond reach -- such as computer…

Machine Learning · Computer Science 2021-05-04 Michael M. Bronstein , Joan Bruna , Taco Cohen , Petar Veličković

Graph transformation that predicts graph transition from one mode to another is an important and common problem. Despite much progress in developing advanced graph transformation techniques in recent years, the fundamental assumption…

Machine Learning · Computer Science 2023-05-25 Shiyu Wang , Guangji Bai , Qingyang Zhu , Zhaohui Qin , Liang Zhao

Transformer networks have seen great success in natural language processing and machine vision, where task objectives such as next word prediction and image classification benefit from nuanced context sensitivity across high-dimensional…

Machine Learning · Computer Science 2022-12-13 Yuxuan Li , James L. McClelland

The scattering transform is a multilayered wavelet-based deep learning architecture that acts as a model of convolutional neural networks. Recently, several works have introduced generalizations of the scattering transform for non-Euclidean…

Machine Learning · Statistics 2023-06-30 Michael Perlmutter , Alexander Tong , Feng Gao , Guy Wolf , Matthew Hirn

Transformers are effective and efficient at modeling complex relationships and learning patterns from structured data in many applications. The main aim of this paper is to propose and design NLAFormer, which is a transformer-based…

Numerical Analysis · Mathematics 2025-08-28 Zhantao Ma , Yihang Gao , Michael K. Ng

Deep generative models are universal tools for learning data distributions on high dimensional data spaces via a mapping to lower dimensional latent spaces. We provide a study of latent space geometries and extend and build upon previous…

Machine Learning · Computer Science 2019-02-07 Max F. Frenzel , Bogdan Teleaga , Asahi Ushio

We theoretically demonstrate that the generalization error of interpolators for machine learning models under teacher-student settings becomes 0 once the number of training samples exceeds a certain threshold. Understanding the high…

Machine Learning · Computer Science 2025-12-09 Naoki Yoshida , Isao Ishikawa , Masaaki Imaizumi

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…

Enabling image generation models to be spatially controlled is an important area of research, empowering users to better generate images according to their own fine-grained specifications via e.g. edge maps, poses. Although this task has…

Computer Vision and Pattern Recognition · Computer Science 2025-11-05 Guoxuan Xia , Harleen Hanspal , Petru-Daniel Tudosiu , Shifeng Zhang , Sarah Parisot

We address the problem of indoor layout synthesis, which is a topic of continuing research interest in computer graphics. The newest works made significant progress using data-driven generative methods; however, these approaches rely on…

Graphics · Computer Science 2022-10-25 Kurt Leimer , Paul Guerrero , Tomer Weiss , Przemyslaw Musialski

The diffusion probabilistic generative models are widely used to generate high-quality data. Though they can synthetic data that does not exist in the training set, the rationale behind such generalization is still unexplored. In this…

Machine Learning · Computer Science 2023-05-25 Mingyang Yi , Jiacheng Sun , Zhenguo Li

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the…

Machine Learning · Computer Science 2022-10-06 Xiaojie Guo , Liang Zhao

In this work we introduce KERNELIZED TRANSFORMER, a generic, scalable, data driven framework for learning the kernel function in Transformers. Our framework approximates the Transformer kernel as a dot product between spectral feature maps…

Machine Learning · Computer Science 2022-07-22 Sankalan Pal Chowdhury , Adamos Solomou , Avinava Dubey , Mrinmaya Sachan

A connectional brain template (CBT) is a normalized graph-based representation of a population of brain networks also regarded as an average connectome. CBTs are powerful tools for creating representative maps of brain connectivity in…

Computer Vision and Pattern Recognition · Computer Science 2020-12-29 Mustafa Burak Gurbuz , Islem Rekik

We present an end-to-end algorithm for training deep neural networks to grasp novel objects. Our algorithm builds all the essential components of a grasping system using a forward-backward automatic differentiation approach, including the…

Robotics · Computer Science 2020-07-16 Min Liu , Zherong Pan , Kai Xu , Kanishka Ganguly , Dinesh Manocha

Length generalization is a key property of a learning algorithm that enables it to make correct predictions on inputs of any length, given finite training data. To provide such a guarantee, one needs to be able to compute a length…

Machine Learning · Computer Science 2026-03-04 Andy Yang , Pascal Bergsträßer , Georg Zetzsche , David Chiang , Anthony W. Lin

Molecular modeling, a central topic in quantum mechanics, aims to accurately calculate the properties and simulate the behaviors of molecular systems. The molecular model is governed by physical laws, which impose geometric constraints such…

Machine Learning · Computer Science 2024-06-25 Tianlang Chen , Shengjie Luo , Di He , Shuxin Zheng , Tie-Yan Liu , Liwei Wang