相关论文: Conditional Neural Processes for Molecules

Neural-net-induced Gaussian process (NNGP) regression inherits both the high expressivity of deep neural networks (deep NNs) as well as the uncertainty quantification property of Gaussian processes (GPs). We generalize the current NNGP to…

Neural Processes (NPs) are popular methods in meta-learning that can estimate predictive uncertainty on target datapoints by conditioning on a context dataset. Previous state-of-the-art method Transformer Neural Processes (TNPs) achieve…

Bayesian networks (BNs) are a widely used graphical model in machine learning for representing knowledge with uncertainty. The mainstream BN structure learning methods require performing a large number of conditional independence (CI)…

A large amount of recent research has the far-reaching goal of finding training methods for deep neural networks that can serve as alternatives to backpropagation (BP). A prominent example is predictive coding (PC), which is a…

Convolutional neural operator is a CNN-based architecture recently proposed to enforce structure-preserving continuous-discrete equivalence and enable the genuine, alias-free learning of solution operators of PDEs. This neural operator was…

Gaussian Process Networks (GPNs) are a class of directed graphical models which employ Gaussian processes as priors for the conditional expectation of each variable given its parents in the network. The model allows the description of…

This article summarizes principles and ideas from the emerging area of applying \textit{conditional computation} methods to the design of neural networks. In particular, we focus on neural networks that can dynamically activate or…

Gaussian processes (GPs) have gained popularity as flexible machine learning models for regression and function approximation with an in-built method for uncertainty quantification. However, GPs suffer when the amount of training data is…

We introduce constrained Gaussian process (CGP), a Gaussian process model for random functions that allows easy placement of mathematical constrains (e.g., non-negativity, monotonicity, etc) on its sample functions. CGP comes with…

Neural network potentials (NNPs) enable large-scale molecular dynamics (MD) simulations of systems containing >10,000 atoms with the accuracy comparable to ab initio methods and play a crucial role in material studies. Although NNPs are…

Gaussian processes (GPs) are powerful but computationally expensive machine learning models, requiring an estimate of the kernel covariance matrix for every prediction. In large and complex domains, such as graphs, sets, or images, the…

Gaussian Processes (\textbf{GPs}) are flexible non-parametric models with strong probabilistic interpretation. While being a standard choice for performing inference on time series, GPs have few techniques to work in a streaming setting.…

Non-conjugate Gaussian processes (NCGPs) define a flexible probabilistic framework to model categorical, ordinal and continuous data, and are widely used in practice. However, exact inference in NCGPs is prohibitively expensive for large…

Gaussian Processes (GPs) are widely seen as the state-of-the-art surrogate models for Bayesian optimization (BO) due to their ability to model uncertainty and their performance on tasks where correlations are easily captured (such as those…

Flow matching (FM) is a family of training algorithms for fitting continuous normalizing flows (CNFs). Conditional flow matching (CFM) exploits the fact that the marginal vector field of a CNF can be learned by fitting least-squares…

A key objective in spatial statistics is to simulate from the distribution of a spatial process at a selection of unobserved locations conditional on observations (i.e., a predictive distribution) to enable spatial prediction and…

Learning stochastic functions from partially observed context-target pairs requires models that are expressive, uncertainty-aware, and strongly conditioned on inputs. Neural Diffusion Processes (NDPs) improve expressivity with denoising…

The proliferation of capable and efficient machine learning (ML) models marks one of the strongest methodological shifts in signal processing (SP) in its nearly 100-year history. ML models support the development of SP systems that…

Environmental sensors are crucial for monitoring weather conditions and the impacts of climate change. However, it is challenging to place sensors in a way that maximises the informativeness of their measurements, particularly in remote…

Bayesian models of cognition hypothesize that human brains make sense of data by representing probability distributions and applying Bayes' rule to find the best explanation for available data. Understanding the neural mechanisms underlying…