相关论文: GFlowNet Pretraining with Inexpensive Rewards

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In…

In recent years, Graph Neural Network (GNN) based models have shown promising results in simulating physics of complex systems. However, training dedicated graph network based physics simulators can be costly, as most models are confined to…

The Generative Flow Network (GFlowNet) is a probabilistic framework in which an agent learns a stochastic policy and flow functions to sample objects proportionally to an unnormalized reward function. A number of recent works explored…

Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress is significant, many networks are `black boxes' with little…

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. In this work,…

Existing approaches for analyzing neural network activations, such as PCA and sparse autoencoders, rely on strong structural assumptions. Generative models offer an alternative: they can uncover structure without such assumptions and act as…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…

Training-free guidance enables pre-trained diffusion and flow models to optimize application-specific objectives using feedback from external black-box reward functions. However, existing methods are feedback-inefficient because reward…

Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Normalizing Flows are generative models that directly maximize the likelihood. Previously, the design of normalizing flows was largely constrained by the need for analytical invertibility. We overcome this constraint by a training procedure…

Molecular graph neural networks (GNNs) often focus exclusively on XYZ-based geometric representations and thus overlook valuable chemical context available in public databases like PubChem. This work introduces a multimodal framework that…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing…

Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous…

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…

Machine learning is gaining growing momentum in various recent models for the dynamic analysis of information flows in data communications networks. These preliminary models often rely on off-the-shelf learning models to predict from…