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Neural methods of molecule property prediction require efficient encoding of structure and property relationship to be accurate. Recent work using graph algorithms shows limited generalization in the latent molecule encoding space. We build…

定量方法 · 定量生物学 2020-11-26 Prateeth Nayak , Andrew Silberfarb , Ran Chen , Tulay Muezzinoglu , John Byrnes

We present a rotated hyperbolic wrapped normal distribution (RoWN), a simple yet effective alteration of a hyperbolic wrapped normal distribution (HWN). The HWN expands the domain of probabilistic modeling from Euclidean to hyperbolic…

机器学习 · 计算机科学 2022-10-14 Seunghyuk Cho , Juyong Lee , Jaesik Park , Dongwoo Kim

Understanding the structure of real data is paramount in advancing modern deep-learning methodologies. Natural data such as images are believed to be composed of features organized in a hierarchical and combinatorial manner, which neural…

机器学习 · 统计学 2024-12-25 Antonio Sclocchi , Alessandro Favero , Matthieu Wyart

Recently, deep generative models have been used for posterior inference in inverse problems, including high-stakes applications in medical imaging and scientific discovery, where the uncertainty of a prediction can matter as much as the…

机器学习 · 计算机科学 2026-05-15 Yuxin Guo , Dongrui Deng , Pulkit Grover

One critical component in lossy deep image compression is the entropy model, which predicts the probability distribution of the quantized latent representation in the encoding and decoding modules. Previous works build entropy models upon…

图像与视频处理 · 电气工程与系统科学 2023-03-16 Yichen Qian , Ming Lin , Xiuyu Sun , Zhiyu Tan , Rong Jin

Contrastive approaches to representation learning have recently shown great promise. In contrast to generative approaches, these contrastive models learn a deterministic encoder with no notion of uncertainty or confidence. In this paper, we…

机器学习 · 计算机科学 2020-10-06 Mike Wu , Noah Goodman

n this work, we propose a latent molecular diffusion model that can make the generated 3D molecules rich in diversity and maintain rich geometric features. The model captures the information of the forces and local constraints between atoms…

机器学习 · 计算机科学 2024-12-06 Xiang Chen

An algorithm is described that adaptively learns a non-linear mutation distribution. It works by training a denoising autoencoder (DA) online at each generation of a genetic algorithm to reconstruct a slowly decaying memory of the best…

神经与进化计算 · 计算机科学 2014-04-08 Alexander W. Churchill , Siddharth Sigtia , Chrisantha Fernando

Randomization is a powerful tool that endows algorithms with remarkable properties. For instance, randomized algorithms excel in adversarial settings, often surpassing the worst-case performance of deterministic algorithms with large…

机器学习 · 计算机科学 2024-08-21 Johannes von Oswald , Seijin Kobayashi , Yassir Akram , Angelika Steger

We study the understanding of deep neural networks from the scope in which they are trained on. While the accuracy of these models is usually impressive on the aggregate level, they still make mistakes, sometimes on cases that appear to be…

机器学习 · 计算机科学 2023-12-12 Roozbeh Yousefzadeh

Accurate noise modelling is important for training of deep learning reconstruction algorithms. While noise models are well known for traditional imaging techniques, the noise distribution of a novel sensor may be difficult to determine a…

机器学习 · 计算机科学 2018-07-11 Felix Horger , Tobias Würfl , Vincent Christlein , Andreas Maier

Natural data observed in $\mathbb{R}^n$ is often constrained to an $m$-dimensional manifold $\mathcal{M}$, where $m < n$. This work focuses on the task of building theoretically principled generative models for such data. Current generative…

While the manifold hypothesis is widely adopted in modern machine learning, complex data is often better modeled as stratified spaces -- unions of manifolds (strata) of varying dimensions. Stratified learning is challenging due to varying…

机器学习 · 统计学 2026-04-14 Randy Martinez , Rong Tang , Lizhen Lin

Data uncertainty in practical person reID is ubiquitous, hence it requires not only learning the discriminative features, but also modeling the uncertainty based on the input. This paper proposes to learn the sample posterior and the class…

计算机视觉与模式识别 · 计算机科学 2020-07-20 Yan Zhang , Zhilin Zheng , Binyu He , Li Sun

Learned image reconstruction techniques using deep neural networks have recently gained popularity, and have delivered promising empirical results. However, most approaches focus on one single recovery for each observation, and thus neglect…

计算机视觉与模式识别 · 计算机科学 2021-10-26 Chen Zhang , Riccardo Barbano , Bangti Jin

Mixture models arise in many regression problems, but most methods have seen limited adoption partly due to these algorithms' highly-tailored and model-specific nature. On the other hand, transformers are flexible, neural sequence models…

机器学习 · 计算机科学 2023-11-15 Reese Pathak , Rajat Sen , Weihao Kong , Abhimanyu Das

Our work is concerned with the generation and targeted design of RNA, a type of genetic macromolecule that can adopt complex structures which influence their cellular activities and functions. The design of large scale and complex…

生物大分子 · 定量生物学 2021-02-02 Zichao Yan , William L. Hamilton , Mathieu Blanchette

Finding an interpretable non-redundant representation of real-world data is one of the key problems in Machine Learning. Biological neural networks are known to solve this problem quite well in unsupervised manner, yet unsupervised…

机器学习 · 计算机科学 2020-10-13 Denis Kuzminykh , Laida Kushnareva , Timofey Grigoryev , Alexander Zatolokin

Implicit generative models have the capability to learn arbitrary complex data distributions. On the downside, training requires telling apart real data from artificially-generated ones using adversarial discriminators, leading to unstable…

机器学习 · 计算机科学 2024-02-27 José Manuel de Frutos , Pablo M. Olmos , Manuel A. Vázquez , Joaquín Míguez

Supervised deep-embedding methods project inputs of a domain to a representational space in which same-class instances lie near one another and different-class instances lie far apart. We propose a probabilistic method that treats…

机器学习 · 统计学 2019-09-27 Tyler R. Scott , Karl Ridgeway , Michael C. Mozer