相关论文: A Bayesian Flow Network Framework for Chemistry Ta…

With access to large datasets, deep neural networks (DNN) have achieved human-level accuracy in image and speech recognition tasks. However, in chemistry, data is inherently small and fragmented. In this work, we develop an approach of…

Experiments in research on memory, language, and in other areas of cognitive science are increasingly being analyzed using Bayesian methods. This has been facilitated by the development of probabilistic programming languages such as Stan,…

A Lewis-mode group contribution method (LGC) -- multi-stage Bayesian neural network (msBNN) -- evolutionary algorithm (EA) framework is reported for rational design of D-Pi-A type organic small-molecule nonlinear optical materials is…

We introduce FragFM, a novel hierarchical framework via fragment-level discrete flow matching for efficient molecular graph generation. FragFM generates molecules at the fragment level, leveraging a coarse-to-fine autoencoder to reconstruct…

This paper introduces a novel approach for multi-task regression that connects Kernel Machines (KMs) and Extreme Learning Machines (ELMs) through the exploitation of the Random Fourier Features (RFFs) approximation of the RBF kernel. In…

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models…

We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on water. We train our machine-learning algorithm using…

Quantum Machine Learning (QML) has shown promise in diverse applications such as environmental monitoring, healthcare diagnostics, and financial modeling. However, its practical implementation faces challenges, including limited quantum…

Active learning, an iterative process of selecting the most informative data points for exploration, is crucial for efficient characterization of materials and chemicals property space. Neural networks excel at predicting these properties…

In this paper, we explore the potential of generative machine learning models as an alternative to the computationally expensive Monte Carlo (MC) simulations commonly used by the Large Hadron Collider (LHC) experiments. Our objective is to…

Federated Learning (FL) is a decentralized machine learning approach that has gained attention for its potential to enable collaborative model training across clients while protecting data privacy, making it an attractive solution for the…

Molecular generation conditioned on textual descriptions is a fundamental task in computational chemistry and drug discovery. Existing methods often struggle to simultaneously ensure high-quality, diverse generation and fast inference. In…

We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training…

Process optimization in chemical engineering may be hindered by the limited availability of reliable thermodynamic data for fluid mixtures. Remarkable progress is being made in predicting thermodynamic mixture properties by machine learning…

In this paper, we consider a way to safely navigate the robots in unknown environments using measurement data from sensory devices. The control barrier function (CBF) is one of the promising approaches to encode safety requirements of the…

Recently, combinations of generative and Bayesian machine learning have been introduced in particle physics for both fast detector simulation and inference tasks. These neural networks aim to quantify the uncertainty on the generated…

Recent works have presented promising results from the application of machine learning (ML) to the modeling of flow rates in oil and gas wells. Encouraging results and advantageous properties of ML models, such as computationally cheap…

Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…

Generative Flow Networks (GFlowNets), a class of generative models have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from unnormalized reward distributions. Previous works…

TensorBNN is a new package based on TensorFlow that implements Bayesian inference for modern neural network models. The posterior density of neural network model parameters is represented as a point cloud sampled using Hamiltonian Monte…