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Generative flow networks (GFNs) are a class of models for sequential sampling of composite objects, which approximate a target distribution that is defined in terms of an energy function or a reward. GFNs are typically trained using a flow…

Personalized recommender systems fulfill the daily demands of customers and boost online businesses. The goal is to learn a policy that can generate a list of items that matches the user's demand or interest. While most existing methods…

Diffusion models have become the de-facto approach for generating visual data, which are trained to match the distribution of the training dataset. In addition, we also want to control generation to fulfill desired properties such as…

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…

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…

High training costs of generative models and the need to fine-tune them for specific tasks have created a strong interest in model reuse and composition. A key challenge in composing iterative generative processes, such as GFlowNets and…

Generative Flow Networks (GFlowNets) have shown promising potential to generate high-scoring candidates with probability proportional to their rewards. As existing GFlowNets freely explore in state space, they encounter significant…

Foundational language models show a remarkable ability to learn new concepts during inference via context data. However, similar work for images lag behind. To address this challenge, we introduce FLoWN, a flow matching model that learns to…

Phylogenetics is a branch of computational biology that studies the evolutionary relationships among biological entities. Its long history and numerous applications notwithstanding, inference of phylogenetic trees from sequence data remains…

Recent advances in text-to-image diffusion models have achieved impressive image generation capabilities. However, it remains challenging to control the generation process with desired properties (e.g., aesthetic quality, user intention),…

Drug-drug interactions pose a significant challenge in clinical pharmacology, with severe class imbalance among interaction types limiting the effectiveness of predictive models. Common interactions dominate datasets, while rare but…

Diffusion models and flow matching have demonstrated remarkable success in text-to-image generation. While many existing alignment methods primarily focus on fine-tuning pre-trained generative models to maximize a given reward function,…

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…

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…

Counterfactual explanations (CFs) provide human-interpretable insights into model's predictions by identifying minimal changes to input features that would alter the model's output. However, existing methods struggle to generate multiple…

The rise of cost involved with drug discovery and current speed of which they are discover, underscore the need for more efficient structure-based drug design (SBDD) methods. We employ Generative Flow Networks (GFlowNets), to effectively…

Traditional reinforcement learning often struggles to generate diverse, high-reward solutions, especially in domains like drug design and black-box function optimization. Markov Chain Monte Carlo (MCMC) methods provide an alternative method…

Reinforcement Learning (RL) algorithms aim to learn an optimal policy by iteratively sampling actions to learn how to maximize the total expected return, $R(x)$. GFlowNets are a special class of algorithms designed to generate diverse…

High-content phenotypic screening, including high-content imaging (HCI), has gained popularity in the last few years for its ability to characterize novel therapeutics without prior knowledge of the protein target. When combined with deep…

Capturing diversity is crucial in conditional and prompt-based image generation, particularly when conditions contain uncertainty that can lead to multiple plausible outputs. To generate diverse images reflecting this diversity, traditional…