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

Distributed ensemble learning (DEL) involves training multiple models at distributed learners, and then combining their predictions to improve performance. Existing related studies focus on DEL algorithm design and optimization but ignore…

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates with probabilities proportional to a given reward. However, GFlowNets can only be used with a predefined scalar reward, which can be…

Deep learning approaches achieved significant progress in predicting protein structures. These methods are often applied to protein-protein interactions (PPIs) yet require Multiple Sequence Alignment (MSA) which is unavailable for various…

Since decades, the modelling of metadata has been core to the functioning of any academic library. Its importance has only enhanced with the increasing pervasiveness of Generative Artificial Intelligence (AI)-driven information activities…

Deep learning hyper-parameter optimization is a tough task. Finding an appropriate network configuration is a key to success, however most of the times this labor is roughly done. In this work we introduce a novel library to tackle this…

Inverse microstructure design plays a central role in materials discovery, yet remains challenging due to the complexity of structure-property linkages and the scarcity of labeled training data. We propose Design-GenNO, a physics-informed…

Generative Flow Networks (GFlowNets) have recently emerged as a suitable framework for generating diverse and high-quality molecular structures by learning from rewards treated as unnormalized distributions. Previous works in this framework…

Polyphenols and proteins are essential biomolecules that influence food functionality and, by extension, human health. Their interactions -- hereafter referred to as PhPIs (polyphenol-protein interactions) -- affect key processes such as…

Deep generative models that learn from the distribution of natural protein sequences and structures may enable the design of new proteins with valuable functions. While the majority of today's models focus on generating either sequences or…

Probabilistic generative deep learning for molecular design involves the discovery and design of new molecules and analysis of their structure, properties and activities by probabilistic generative models using the deep learning approach.…

Generating unique molecules with biochemically desired properties to serve as viable drug candidates is a difficult task that requires specialized domain expertise. In recent years, diffusion models have shown promising results in…

Deep learning has made significant progress in protein structure prediction, advancing the development of computational biology. However, despite the high accuracy achieved in predicting single-chain structures, a significant number of…

We study the group test for DNA library screening based on probabilistic approach. Group test is a method of detecting a few positive items from among a large number of items, and has wide range of applications. In DNA library screening,…

Generative Flow Networks (GFlowNets) have emerged as an innovative learning paradigm designed to address the challenge of sampling from an unnormalized probability distribution, called the reward function. This framework learns a policy on…

Most design methods contain a forward framework, asking for primary specifications of a building to generate an output or assess its performance. However, architects urge for specific objectives though uncertain of the proper design…

Federated learning (FL) has emerged as an effective approach to address consumer privacy needs. FL has been successfully applied to certain machine learning tasks, such as training smart keyboard models and keyword spotting. Despite FL's…

In this paper, we present gfnx, a fast and scalable package for training and evaluating Generative Flow Networks (GFlowNets) written in JAX. gfnx provides an extensive set of environments and metrics for benchmarking, accompanied with…

Generative Flow Networks (GFlowNets) are amortized samplers that learn stochastic policies to sequentially generate compositional objects from a given unnormalized reward distribution. They can generate diverse sets of high-reward objects,…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

We propose a novel deep network architecture for lifelong learning which we refer to as Dynamically Expandable Network (DEN), that can dynamically decide its network capacity as it trains on a sequence of tasks, to learn a compact…