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Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

机器学习 · 计算机科学 2026-01-30 Yunyang Li , Lin Huang , Luojia Xia , Wenhe Zhang , Mark Gerstein

It is challenging to directly estimate the human geometry from a single image due to the high diversity and complexity of body shapes with the various clothing styles. Most of model-based approaches are limited to predict the shape and pose…

计算机视觉与模式识别 · 计算机科学 2022-02-02 Lixiang Lin , Jianke Zhu

Evolutionary deep intelligence has recently shown great promise for producing small, powerful deep neural network models via the organic synthesis of increasingly efficient architectures over successive generations. Existing evolutionary…

计算机视觉与模式识别 · 计算机科学 2018-11-21 Audrey Chung , Paul Fieguth , Alexander Wong

This work studies a variational formulation and numerical solution of a regularized morphoelasticity problem of shape evolution. The foundation of our analysis is based on the governing equations of linear elasticity, extended to account…

数值分析 · 数学 2026-05-13 Ziqin Zhou

Geometric, topological and graph theory modeling and analysis of biomolecules are of essential importance in the conceptualization of molecular structure, function, dynamics, and transport. On the one hand, geometric modeling provides…

生物大分子 · 定量生物学 2016-12-07 Kelin Xia , Guo-Wei Wei

We develop a generally covariant description of evolutionary dynamics that operates consistently in both genotype and phenotype spaces. We show that the maximum entropy principle yields a fundamental identification between the inverse…

种群与进化 · 定量生物学 2026-03-17 Vitaly Vanchurin

Active area of research in AI is the theory of manifold learning and finding lower-dimensional manifold representation on how we can learn geometry from data for providing better quality curated datasets. There are however various issues…

机器学习 · 计算机科学 2024-10-16 Liubov Tupikina , Kathuria Hritika

Artificial Neural Networks (ANN) comprise important symmetry properties, which can influence the performance of Monte Carlo methods in Neuroevolution. The problem of the symmetries is also known as the competing conventions problem or…

神经与进化计算 · 计算机科学 2011-07-25 Onay Urfalioglu , Orhan Arikan

Brain-body co-optimization remains a challenging problem, despite increasing interest from the community in recent years. To understand and overcome the challenges, we propose exhaustively mapping a morphology-fitness landscape to study it.…

机器人学 · 计算机科学 2025-08-26 Alican Mertan , Nick Cheney

We address the problem of merging graph and feature-space information while learning a metric from structured data. Existing algorithms tackle the problem in an asymmetric way, by either extracting vectorized summaries of the graph…

机器学习 · 计算机科学 2020-02-17 Nicolo Colombo

Multistep denaturation in a short circular DNA molecule is analyzed by a mesoscopic Hamiltonian model which accounts for the helicoidal geometry. Computation of melting profiles by the path integral method suggests that stacking…

软凝聚态物质 · 物理学 2012-04-13 Marco Zoli

Graph Neural Networks (GNNs) have become the standard method for learning from networks across fields ranging from biology to social systems, yet a principled understanding of what enables them to extract meaningful representations, or why…

机器学习 · 统计学 2026-03-19 Nil Ayday , Mahalakshmi Sabanayagam , Debarghya Ghoshdastidar

Electrical impedance tomography aims at reconstructing the conductivity inside a physical body from boundary measurements of current and voltage at a finite number of contact electrodes. In many practical applications, the shape of the…

数值分析 · 数学 2017-03-08 Nuutti Hyvönen , Helle Majander , Stratos Staboulis

Recent advances in discriminative and generative pretraining have yielded geometry estimation models with strong generalization capabilities. While discriminative monocular geometry estimation methods rely on large-scale fine-tuning data to…

计算机视觉与模式识别 · 计算机科学 2024-06-24 Yongtao Ge , Guangkai Xu , Zhiyue Zhao , Libo Sun , Zheng Huang , Yanlong Sun , Hao Chen , Chunhua Shen

Grokking -- the delayed transition from memorization to generalization in small algorithmic tasks -- remains poorly understood. We present a geometric analysis of optimization dynamics in transformers trained on modular arithmetic. PCA of…

机器学习 · 计算机科学 2026-04-06 Yongzhong Xu

Concept probes extracted from transformer residual streams are only as reliable as the layer from which they are extracted. The common practice of probing at a fixed late layer or at the peak of a separation score function ignores a…

机器学习 · 计算机科学 2026-05-26 James Henry

Asking a large language model to respond in JSON should be a formatting choice, not a capability tax. Yet we find that structured output requirements -- JSON, XML, LaTeX, Markdown -- substantially degrade reasoning and writing performance…

计算与语言 · 计算机科学 2026-04-07 Ivan Yee Lee , Loris D'Antoni , Taylor Berg-Kirkpatrick

We isolate a geometric mechanism that complements the dynamical suppression of macroscopic interference: In a high-dimensional Hilbert space, almost all state vectors are nearly orthogonal, accommodating an exponentially large reservoir of…

量子物理 · 物理学 2026-05-06 Karl Svozil

The prediction accuracy has been the long-lasting and sole standard for comparing the performance of different image classification models, including the ImageNet competition. However, recent studies have highlighted the lack of robustness…

计算机视觉与模式识别 · 计算机科学 2019-03-05 Dong Su , Huan Zhang , Hongge Chen , Jinfeng Yi , Pin-Yu Chen , Yupeng Gao

Adaptation of blackbox generative models has been widely studied recently through the exploration of several methods including generator fine-tuning, latent space searches, leveraging singular value decomposition, and so on. However,…

机器学习 · 计算机科学 2026-04-28 Sinjini Mitra , Constantine Kyriakakis , Shenyuan Liang , Anuj Srivastava , Pavan Turaga