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Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive wet-lab evaluations. These experiments can consist of…

Generative Flow Networks (GFlowNets, GFNs) are a generative framework for learning unnormalized probability mass functions over discrete spaces. Since their inception, GFlowNets have proven to be useful for learning generative models in…

Machine Learning · Computer Science 2025-04-17 Lazar Atanackovic , Emmanuel Bengio

Mathematical reasoning problems are among the most challenging, as they typically require an understanding of fundamental laws to solve. The laws are universal, but the derivation of the final answer changes depending on how a problem is…

Machine Learning · Computer Science 2024-10-29 Ryoichi Takase , Masaya Tsunokake , Yuta Tsuchiya , Shota Inuzuka

Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically inaccessible molecules. To address this, we introduce…

Generative Flow Networks (GFlowNets) are a class of generative models that sample objects in proportion to a specified reward function through a learned policy. They can be trained either on-policy or off-policy, needing a balance between…

Machine Learning · Computer Science 2025-03-04 Dominic Phillips , Flaviu Cipcigan

The performance of sensor arrays in sensing and wireless communications improves with more elements, but this comes at the cost of increased energy consumption and hardware expense. This work addresses the challenge of selecting $k$ sensor…

Machine Learning · Computer Science 2024-07-30 Spilios Evmorfos , Zhaoyi Xu , Athina Petropulu

Generative Flow Networks (GFlowNets) learn to sample states proportional to an unnormalized reward. Despite their theoretical promise, practical training is often unstable, exhibiting severe loss spikes and mode collapse. To tackle this, we…

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets…

Machine Learning · Computer Science 2025-09-12 Nikita Morozov , Ian Maksimov , Daniil Tiapkin , Sergey Samsonov

Generative Flow Networks (GFlowNets) have demonstrated significant performance improvements for generating diverse discrete objects $x$ given a reward function $R(x)$, indicating the utility of the object and trained independently from the…

Machine Learning · Computer Science 2022-11-03 Chanakya Ekbote , Moksh Jain , Payel Das , Yoshua Bengio

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…

Machine Learning · Computer Science 2026-03-03 Puhua Niu , Shili Wu , Xiaoning Qian

Generative flow networks (GFlowNets) are a family of algorithms for training a sequential sampler of discrete objects under an unnormalized target density and have been successfully used for various probabilistic modeling tasks. Existing…

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,…

Machine Learning · Computer Science 2023-10-06 Ling Pan , Moksh Jain , Kanika Madan , Yoshua Bengio

Multi-task reinforcement learning and meta-reinforcement learning have been developed to quickly adapt to new tasks, but they tend to focus on tasks with higher rewards and more frequent occurrences, leading to poor performance on tasks…

Machine Learning · Computer Science 2023-06-19 Xinyuan Ji , Xu Zhang , Wei Xi , Haozhi Wang , Olga Gadyatskaya , Yinchuan Li

Generative flow networks utilize a flow-matching loss to learn a stochastic policy for generating objects from a sequence of actions, such that the probability of generating a pattern can be proportional to the corresponding given reward.…

Machine Learning · Computer Science 2025-09-26 Leo Maxime Brunswic , Haozhi Wang , Shuang Luo , Jianye Hao , Amir Rasouli , Yinchuan Li

Achieving chemical accuracy in quantum simulations is often constrained by the measurement bottleneck: estimating operators requires a large number of shots, which remains costly even on fault-tolerant devices and is further exacerbated on…

Quantum Physics · Physics 2025-09-22 Isaac L. Huidobro-Meezs , Jun Dai , Rodrigo A. Vargas-Hernández

Generative Flow Networks (GFlowNets), a new family of probabilistic samplers, have recently emerged as a promising framework for learning stochastic policies that generate high-quality and diverse objects proportionally to their rewards.…

Machine Learning · Computer Science 2024-06-05 Chunhui Li , Cheng-Hao Liu , Dianbo Liu , Qingpeng Cai , Ling Pan

Generative Flow Networks (GFlowNets; GFNs) are a family of energy-based generative methods for combinatorial objects, capable of generating diverse and high-utility samples. However, consistently biasing GFNs towards producing high-utility…

Machine Learning · Computer Science 2024-11-04 Elaine Lau , Stephen Zhewen Lu , Ling Pan , Doina Precup , Emmanuel Bengio

Generative flow networks (GFlowNets) are sequential sampling models trained to match a given distribution. GFlowNets have been successfully applied to various structured object generation tasks, sampling a diverse set of high-reward objects…

Machine Learning · Computer Science 2024-03-15 Marco Jiralerspong , Bilun Sun , Danilo Vucetic , Tianyu Zhang , Yoshua Bengio , Gauthier Gidel , Nikolay Malkin

Many score-based active learning methods have been successfully applied to graph-structured data, aiming to reduce the number of labels and achieve better performance of graph neural networks based on predefined score functions. However,…

Machine Learning · Computer Science 2023-04-25 Yinchuan Li , Zhigang Li , Wenqian Li , Yunfeng Shao , Yan Zheng , Jianye Hao

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…