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Machine learning approaches to Structure-Based Drug Design (SBDD) have proven quite fertile over the last few years. In particular, diffusion-based approaches to SBDD have shown great promise. We present a technique which expands on this…

Machine Learning · Computer Science 2024-07-01 Matan Halfon , Eyal Rozenberg , Ehud Rivlin , Daniel Freedman

Large language models achieve strong machine translation quality but incur high inference cost and latency, posing challenges for simultaneous translation. Re-translation provides a practical solution for off-the-shelf LLMs by repeatedly…

Computation and Language · Computer Science 2026-01-06 Linxiao Zeng , Haoyun Deng , Kangyuan Shu , Shizhen Wang

The graph structure of a Bayesian network (BN) can be learned from data using the well-known score-and-search approach. Previous work has shown that incorporating structured representations of the conditional probability distributions…

Machine Learning · Computer Science 2022-06-22 Charupriya Sharma , Peter van Beek

We present a scalable approach to performing approximate fully Bayesian inference in generic state space models. The proposed method is an alternative to particle MCMC that provides fully Bayesian inference of both the dynamic latent states…

Machine Learning · Statistics 2019-02-13 Marcel Hirt , Petros Dellaportas

It is challenging to handle a large volume of labels in multi-label learning. However, existing approaches explicitly or implicitly assume that all the labels in the learning process are given, which could be easily violated in changing…

Machine Learning · Statistics 2016-04-20 Shan You , Chang Xu , Yunhe Wang , Chao Xu , Dacheng Tao

Neural network based generative models with discriminative components are a powerful approach for semi-supervised learning. However, these techniques a) cannot account for model uncertainty in the estimation of the model's discriminative…

Machine Learning · Statistics 2017-06-30 Jonathan Gordon , José Miguel Hernández-Lobato

Herding is a technique to sequentially generate deterministic samples from a probability distribution. In this work, we propose a continuous herded Gibbs sampler that combines kernel herding on continuous densities with the Gibbs sampling…

Machine Learning · Statistics 2022-01-14 Laura M. Wolf , Marcus Baum

Learning classifiers from imbalanced and concept drifting data streams is still a challenge. Most of the current proposals focus on taking into account changes in the global imbalance ratio only and ignore the local difficulty factors, such…

Machine Learning · Computer Science 2024-10-07 Bartosz Przybyl , Jerzy Stefanowski

Virtual screening (VS) is an essential technique for understanding biomolecular interactions, particularly, drug design and discovery. The best-performing VS models depend vitally on three-dimensional (3D) structures, which are not…

Biomolecules · Quantitative Biology 2022-12-29 Li Shen , Hongsong Feng , Yuchi Qiu , Guo-Wei Wei

Network sampling is integral to the analysis of social, information, and biological networks. Since many real-world networks are massive in size, continuously evolving, and/or distributed in nature, the network structure is often sampled in…

Social and Information Networks · Computer Science 2012-11-16 Nesreen K. Ahmed , Jennifer Neville , Ramana Kompella

Few Bayesian methods for analyzing high-dimensional sparse survival data provide scalable variable selection, effect estimation and uncertainty quantification. Such methods often either sacrifice uncertainty quantification by computing…

Methodology · Statistics 2022-07-06 Michael Komodromos , Eric Aboagye , Marina Evangelou , Sarah Filippi , Kolyan Ray

Stochastic Gradient Boosting (SGB) is a widely used approach to regularization of boosting models based on decision trees. It was shown that, in many cases, random sampling at each iteration can lead to better generalization performance of…

Machine Learning · Statistics 2019-10-30 Bulat Ibragimov , Gleb Gusev

Ensembles of deep neural networks have achieved great success recently, but they do not offer a proper Bayesian justification. Moreover, while they allow for averaging of predictions over several hypotheses, they do not provide any…

Machine Learning · Computer Science 2021-06-23 Francesco D'Angelo , Vincent Fortuin , Florian Wenzel

This paper explores an incremental training strategy for the skip-gram model with negative sampling (SGNS) from both empirical and theoretical perspectives. Existing methods of neural word embeddings, including SGNS, are multi-pass…

Computation and Language · Computer Science 2017-04-18 Nobuhiro Kaji , Hayato Kobayashi

In the real world, data streams are ubiquitous -- think of network traffic or sensor data. Mining patterns, e.g., outliers or clusters, from such data must take place in real time. This is challenging because (1) streams often have high…

Machine Learning · Computer Science 2021-01-08 Edouard Fouché , Florian Kalinke , Klemens Böhm

We introduce S$^2$VS, a video similarity learning approach with self-supervision. Self-Supervised Learning (SSL) is typically used to train deep models on a proxy task so as to have strong transferability on target tasks after fine-tuning.…

Computer Vision and Pattern Recognition · Computer Science 2023-06-19 Giorgos Kordopatis-Zilos , Giorgos Tolias , Christos Tzelepis , Ioannis Kompatsiaris , Ioannis Patras , Symeon Papadopoulos

Here is proposed a general subgraph-based method for efficiently sampling certain graphical models, typically using subgraphs of a fixed treewidth, and also a related method for finding minimum energy (ground) states. In the case of models…

Statistical Mechanics · Physics 2014-09-16 Alex Selby

Gibbs sampling is a Markov chain Monte Carlo method that is often used for learning and inference on graphical models. Minibatching, in which a small random subset of the graph is used at each iteration, can help make Gibbs sampling scale…

Machine Learning · Computer Science 2019-11-25 Ruqi Zhang , Christopher De Sa

Subsampling from a large data set is useful in many supervised learning contexts to provide a global view of the data based on only a fraction of the observations. Diverse (or space-filling) subsampling is an appealing subsampling approach…

Methodology · Statistics 2023-11-27 Boyang Shang , Daniel W. Apley , Sanjay Mehrotra

This paper introduces a novel theoretical simplification of the Diffusion Schr\"odinger Bridge (DSB) that facilitates its unification with Score-based Generative Models (SGMs), addressing the limitations of DSB in complex data generation…

Machine Learning · Computer Science 2024-10-30 Zhicong Tang , Tiankai Hang , Shuyang Gu , Dong Chen , Baining Guo
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