相关论文: A Multimodal Conditional Mixture Model with Distri…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

While mixture density networks (MDNs) have been extensively used for regression tasks, they have not been used much for classification tasks. One reason for this is that the usability of MDNs for classification is not clear and…

Synthesizing fully developed three-dimensional turbulent velocity fields remains a long-standing problem in fluid mechanics and an open challenge for generative modeling. The difficulty arises from the coexistence of extreme dimensionality,…

As the recommendation service needs to address increasingly diverse distributions, such as multi-population, multi-scenario, multitarget, and multi-interest, more and more recent works have focused on multi-distribution modeling and…

Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…

Predicting the dynamics of complex systems is crucial for various scientific and engineering applications. The accuracy of predictions depends on the model's ability to capture the intrinsic dynamics. While existing methods capture key…

Generative models (GMs) have received increasing research interest for their remarkable capacity to achieve comprehensive understanding. However, their potential application in the domain of multi-modal tracking has remained relatively…

Molecular Dynamics (MD) is crucial in various fields such as materials science, chemistry, and pharmacology to name a few. Conventional MD software struggles with the balance between time cost and prediction accuracy, which restricts its…

Multi-modal data-sets are ubiquitous in modern applications, and multi-modal Variational Autoencoders are a popular family of models that aim to learn a joint representation of the different modalities. However, existing approaches suffer…

In the field of pharmacokinetics and pharmacodynamics (PKPD) modeling, which plays a pivotal role in the drug development process, traditional models frequently encounter difficulties in fully encapsulating the complexities of drug…

To improve the identification of potential anomaly patterns in complex user behavior, this paper proposes an anomaly detection method based on a deep mixture density network. The method constructs a Gaussian mixture model parameterized by a…

We present a data-efficient, multiscale framework for predicting the density profiles of confined fluids at the nanoscale. While accurate density estimates require prohibitively long timescales that are inaccessible by ab initio molecular…

Although machine learning has been successfully used to propose novel molecules that satisfy desired properties, it is still challenging to explore a large chemical space efficiently. In this paper, we present a conditional molecular design…

We present neural mixture distributional regression (NMDR), a holistic framework to estimate complex finite mixtures of distributional regressions defined by flexible additive predictors. Our framework is able to handle a large number of…

The vast majority of the neural network literature focuses on predicting point values for a given set of response variables, conditioned on a feature vector. In many cases we need to model the full joint conditional distribution over the…

Data-driven machine learning models often require extensive datasets, which can be costly or inaccessible, and their predictions may fail to comply with established physical laws. Current approaches for incorporating physical priors…

A unified diffusion framework for multi-modal generation and understanding has the transformative potential to achieve seamless and controllable image diffusion and other cross-modal tasks. In this paper, we introduce MMGen, a unified…

A fundamental issue in multiscale materials modeling and design is the consideration of traction-separation behavior at the interface. By enriching the deep material network (DMN) with cohesive layers, the paper presents a novel data-driven…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

This study presents a conditional flow matching framework for solving physics-constrained Bayesian inverse problems. In this setting, samples from the joint distribution of inferred variables and measurements are assumed available, while…