Related papers: Learning Concave Conditional Likelihood Models for…
Dynamical systems are found in innumerable forms across the physical and biological sciences, yet all these systems fall naturally into universal equivalence classes: conservative or dissipative, stable or unstable, compressible or…
We propose a principle for exploring context in machine learning models. Starting with a simple assumption that each observation may or may not depend on its context, a conditional probability distribution is decomposed into two parts:…
A Conditional Variational Autoencoder (CVAE) model is employed for parameter inference on gravitational waves (GW) signals of massive black hole binaries, considering joint observations with a network of three space-based GW detectors. Our…
High-dimensional metastable molecular system can often be characterised by a few features of the system, i.e. collective variables (CVs). Thanks to the rapid advance in the area of machine learning and deep learning, various deep…
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…
We consider deep multivariate models for heterogeneous collections of random variables. In the context of computer vision, such collections may e.g. consist of images, segmentations, image attributes, and latent variables. When developing…
Machine learning for scientific applications faces the challenge of limited data. We propose a framework that leverages a priori known physics to reduce overfitting when training on relatively small datasets. A deep neural network is…
Classic variational autoencoders are used to learn complex data distributions, that are built on standard function approximators. Especially, VAE has shown promise on a lot of complex task. In this paper, a new autoencoder model -…
Individual events at high-energy colliders like the LHC can be represented by a sequence of measurements, or 'point patterns' in an observable space. Starting from this data representation, we build a simple Bayesian probabilistic model for…
Classification and probability estimation are fundamental tasks with broad applications across modern machine learning and data science, spanning fields such as biology, medicine, engineering, and computer science. Recent development of…
The crystal diffusion variational autoencoder (CDVAE) is a machine learning model that leverages score matching to generate realistic crystal structures that preserve crystal symmetry. In this study, we leverage novel diffusion…
Machine learning methods provide a general framework for automatically finding and representing the essential characteristics of simulation data. This task is particularly crucial in enhanced sampling simulations. There we seek a few…
Unsupervised learning can leverage large-scale data sources without the need for annotations. In this context, deep learning-based auto encoders have shown great potential in detecting anomalies in medical images. However, state-of-the-art…
Distributed Lag Models (DLMs) and similar regression approaches such as MIDAS have been used for many decades in econometrics and more recently to investigate how poor air quality adversely affects human health. In this paper we describe…
We revisit Deep Linear Discriminant Analysis (Deep LDA) from a likelihood-based perspective. While classical LDA is a simple Gaussian model with linear decision boundaries, attaching an LDA head to a neural encoder raises the question of…
We introduce a novel approach for estimating Latent Dirichlet Allocation (LDA) parameters from collapsed Gibbs samples (CGS), by leveraging the full conditional distributions over the latent variable assignments to efficiently average over…
Learning a sequence of tasks without access to i.i.d. observations is a widely studied form of continual learning (CL) that remains challenging. In principle, Bayesian learning directly applies to this setting, since recursive and one-off…
Deep generative models are stochastic neural networks capable of learning the distribution of data so as to generate new samples. Conditional Variational Autoencoder (CVAE) is a powerful deep generative model aiming at maximizing the lower…
Bayesian inference is known to provide a general framework for incorporating prior knowledge or specific properties into machine learning models via carefully choosing a prior distribution. In this work, we propose a new type of prior…
While generative models have shown great success in generating high-dimensional samples conditional on low-dimensional descriptors (learning e.g. stroke thickness in MNIST, hair color in CelebA, or speaker identity in Wavenet), their…