相关论文: Towards DNA-Encoded Library Generation with GFlowN…

Artificial intelligence has transformed the perspective of medical imaging, leading to a genuine technological revolution in modern computer-assisted healthcare systems. However, ubiquitously featured deep learning (DL) systems require…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

The use of deep learning for database optimization has gained significant traction, offering improvements in indexing, cardinality estimation, and query optimization. However, acquiring high-quality training data remains a significant…

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann…

The Generative Flow Network is a probabilistic framework where an agent learns a stochastic policy for object generation, such that the probability of generating an object is proportional to a given reward function. Its effectiveness has…

Federated Learning (FL) is a promising research paradigm that enables the collaborative training of machine learning models among various parties without the need for sensitive information exchange. Nonetheless, retaining data in individual…

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have demonstrated remarkable capabilities to generate diverse sets of high-reward candidates, in contrast to standard return maximization approaches (e.g.,…

Protein-protein interaction (PPI) represents a central challenge within the biology field, and accurately predicting the consequences of mutations in this context is crucial for drug design and protein engineering. Deep learning (DL) has…

Generative Flow Networks (GFNs) have emerged as a powerful tool for sampling discrete objects from unnormalized distributions, offering a scalable alternative to Markov Chain Monte Carlo (MCMC) methods. While GFNs draw inspiration from…

Most of the problems in genetic algorithms are very complex and demand a large amount of resources that current technology can not offer. Our purpose was to develop a Java-JINI distributed library that implements Genetic Algorithms with…

Generative flow networks (GFlowNets) are amortized variational inference algorithms that treat sampling from a distribution over compositional objects as a sequential decision-making problem with a learnable action policy. Unlike other…

Recent years have witnessed the breakthrough success of deep convolutional neural networks (DCNNs) in image classification and other vision applications. Although freeing users from the troublesome handcrafted feature extraction by…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Proteins are the fundamental macromolecules that play diverse and crucial roles in all living matter and have tremendous implications in healthcare, manufacturing, and biotechnology. Their functions are largely determined by the sequences…

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly…

Deep learning (DL) workflows demand an ever-increasing budget of compute and energy in order to achieve outsized gains. Neural architecture searches, hyperparameter sweeps, and rapid prototyping consume immense resources that can prevent…

In this paper, we present an initial attempt to learn evolution PDEs from data. Inspired by the latest development of neural network designs in deep learning, we propose a new feed-forward deep network, called PDE-Net, to fulfill two…

Deep Learning (DL) models are widely used in machine learning due to their performance and ability to deal with large datasets while producing high accuracy and performance metrics. The size of such datasets and the complexity of DL models…

We show that deep generative neural networks, based on global topology optimization networks (GLOnets), can be configured to perform the multi-objective and categorical global optimization of photonic devices. A residual network scheme…