Related papers: Multi-Objective GFlowNets
Many crucial scientific problems involve designing novel molecules with desired properties, which can be formulated as a black-box optimization problem over the discrete chemical space. In practice, multiple conflicting objectives and…
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…
Designing mRNA sequences is a major challenge in developing next-generation therapeutics, since it involves exploring a vast space of possible nucleotide combinations while optimizing sequence properties like stability, translation…
Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward…
Generative Flow Networks (GFlowNets) aim to generate diverse trajectories from a distribution in which the final states of the trajectories are proportional to the reward, serving as a powerful alternative to reinforcement learning for…
Deep learning is emerging as an effective tool in drug discovery, with potential applications in both predictive and generative models. Generative Flow Networks (GFlowNets/GFNs) are a recently introduced method recognized for the ability to…
Generative Flow Networks (GFlowNets) learn to sample diverse candidates in proportion to a reward function, making them well-suited for scientific discovery, where exploring multiple promising solutions is crucial. Further extending…
Order-Preserving (OP) GFlowNets have demonstrated remarkable success in tackling complex multi-objective (MOO) black-box optimization problems using stochastic optimization techniques. Specifically, they can be trained online to efficiently…
This paper is about the problem of learning a stochastic policy for generating an object (like a molecular graph) from a sequence of actions, such that the probability of generating an object is proportional to a given positive reward for…
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.…
In recent years, in-silico molecular design has received much attention from the machine learning community. When designing a new compound for pharmaceutical applications, there are usually multiple properties of such molecules that need to…
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…
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.,…
In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, machine learning has progressed to become a suitable tool to process and utilise the available…
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…
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,…
Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects with probabilities proportional to a given reward function. The key concept behind GFlowNets is the use of two stochastic policies: a…
Generative Flow Networks (GFlowNets) are amortized sampling methods that learn a distribution over discrete objects proportional to their rewards. GFlowNets exhibit a remarkable ability to generate diverse samples, yet occasionally struggle…
Pareto Front Learning (PFL) was recently introduced as an effective approach to obtain a mapping function from a given trade-off vector to a solution on the Pareto front, which solves the multi-objective optimization (MOO) problem. Due to…
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…