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

Protein-protein interaction (PPI) networks, providing a comprehensive landscape of protein interacting patterns, enable us to explore biological processes and cellular components at multiple resolutions. For a biological process, a number…

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that…

We propose generative neural network methods to generate DNA sequences and tune them to have desired properties. We present three approaches: creating synthetic DNA sequences using a generative adversarial network; a DNA-based variant of…

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

In this work, we consider the radio resource allocation problem in a wireless system with various integrated functionalities, such as communication, sensing and computing. We design suitable resource management techniques that can…

Generative Flow Networks (GFlowNets) were developed to learn policies for efficiently sampling combinatorial candidates by interpreting their generative processes as trajectories in directed acyclic graphs. In the value-based training…

Generative Flow Networks (GFlowNets) are powerful samplers for compositional objects that, by design, sample proportionally to a given non-negative reward. Nonetheless, in practice, they often struggle to explore the reward landscape…

The quality and consistency of training data remain critical bottlenecks for protein-ligand binding prediction. Public affinity datasets, aggregated from thousands of labs and assay formats, introduce biases that limit model generalization…

Recent advancements in microbiology have motivated the study of the production of nanostructures with applications such as biomedical computing and molecular robotics. One way to construct these structures is to construct branched DNA…

Deep Learning (DL) techniques for Natural Language Processing have been evolving remarkably fast. Recently, the DL advances in language modeling, machine translation and paragraph understanding are so prominent that the potential of DL in…

Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

Generative flow networks (GFlowNets) are a method for learning a stochastic policy for generating compositional objects, such as graphs or strings, from a given unnormalized density by sequences of actions, where many possible action…

Protein-protein interactions (PPIs) are crucial in various biological processes and their study has significant implications for drug development and disease diagnosis. Existing deep learning methods suffer from significant performance…

Hypergraph data, which capture multi-way interactions among entities, are increasingly prevalent in the big data era. Generating new hyperlinks from an observed, usually high-dimensional hypergraph is an important yet challenging task with…

Unitary Synthesis, the decomposition of a unitary matrix into a sequence of quantum gates, is a fundamental challenge in quantum compilation. Prevailing reinforcement learning (RL) approaches are often hampered by sparse reward signals,…

"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized…

GFlowNets are probabilistic models that sequentially generate compositional structures through a stochastic policy. Among GFlowNets, temperature-conditional GFlowNets can introduce temperature-based controllability for exploration and…

We introduce and train distributed neural architectures (DNA) in vision and language domains. DNAs are initialized with a proto-architecture that consists of (transformer, MLP, attention, etc.) modules and routers. Any token (or patch) can…

Efficiently identifying the right trajectories for training remains an open problem in GFlowNets. To address this, it is essential to prioritize exploration in regions of the state space where the reward distribution has not been…