相关论文: Semi-Equivariant Continuous Normalizing Flows for …

Normalizing flows are a popular class of models for approximating probability distributions. However, their invertible nature limits their ability to model target distributions whose support have a complex topological structure, such as…

Graph-based semi-supervised learning usually involves two separate stages, constructing an affinity graph and then propagating labels for transductive inference on the graph. It is suboptimal to solve them independently, as the correlation…

In practice, environments constantly change over time and space, posing significant challenges for object detectors trained based on a closed-set assumption, i.e., training and test data share the same distribution. To this end, continual…

Finding semantic correspondences is a challenging problem. With the breakthrough of CNNs stronger features are available for tasks like classification but not specifically for the requirements of semantic matching. In the following we…

With the rapid increase of compound databases available in medicinal and material science, there is a growing need for learning representations of molecules in a semi-supervised manner. In this paper, we propose an unsupervised hierarchical…

We introduce a new model for building conditional generative models in a semi-supervised setting to conditionally generate data given attributes by adapting the GAN framework. The proposed semi-supervised GAN (SS-GAN) model uses a pair of…

Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…

In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can…

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

Normalizing flows are generative machine learning models which can efficiently approximate probability distributions, using only given samples of a distribution. This architecture is used to interpolate the chiral condensate obtained from…

Strong semantic representations improve the convergence and generation quality of diffusion and flow models. Existing approaches largely rely on external models, which require separate training, operate on misaligned objectives, and exhibit…

Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand…

In Natural Language Generation (NLG), End-to-End (E2E) systems trained through deep learning have recently gained a strong interest. Such deep models need a large amount of carefully annotated data to reach satisfactory performance.…

We introduce manifold-learning flows (M-flows), a new class of generative models that simultaneously learn the data manifold as well as a tractable probability density on that manifold. Combining aspects of normalizing flows, GANs,…

Learning probabilistic surrogates for partial differential equations remains challenging in data-scarce regimes: neural operators require large amounts of high-fidelity data, while generative approaches typically sacrifice resolution…

In the past few years, deep generative models, such as generative adversarial networks \autocite{GAN}, variational autoencoders \autocite{vaepaper}, and their variants, have seen wide adoption for the task of modelling complex data…

Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…

Differentiable particle filters provide a flexible mechanism to adaptively train dynamic and measurement models by learning from observed data. However, most existing differentiable particle filters are within the bootstrap particle…

Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing methods often optimize these constraints in isolation, failing to…

It is crucial to ask how agents can achieve goals by generating action plans using only partial models of the world acquired through habituated sensory-motor experiences. Although many existing robotics studies use a forward model…