相关论文: GenMol: A Drug Discovery Generalist with Discrete …

While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating…

De novo design of molecules has recently enjoyed the power of generative deep neural networks. Current approaches aim to generate molecules either resembling the properties of the molecules of the training set or molecules that are…

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

In the majority of molecular optimization tasks, predictive machine learning (ML) models are limited due to the unavailability and cost of generating big experimental datasets on the specific task. To circumvent this limitation, ML models…

Humans excel at discovering regular structures from limited samples and applying inferred rules to novel settings. We investigate whether modern generative models can similarly learn underlying rules from finite samples and perform…

Predicting molecular conformations from molecular graphs is a fundamental problem in cheminformatics and drug discovery. Recently, significant progress has been achieved with machine learning approaches, especially with deep generative…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Deep generative models that produce novel molecular structures have the potential to facilitate chemical discovery. Flow matching is a recently proposed generative modeling framework that has achieved impressive performance on a variety of…

Generative models (GMs) have received increasing research interest for their remarkable capacity to achieve comprehensive understanding. However, their potential application in the domain of multi-modal tracking has remained relatively…

Diffusion models have emerged as a powerful new family of deep generative models with record-breaking performance in many applications, including image synthesis, video generation, and molecule design. In this survey, we provide an overview…

Finding repeated patterns or motifs in a time series is an important unsupervised task that has still a number of open issues, starting by the definition of motif. In this paper, we revise the notion of motif support, characterizing it as…

In generative models, two paradigms have gained attraction in various applications: next-set prediction-based Masked Generative Models and next-noise prediction-based Non-Autoregressive Models, e.g., Diffusion Models. In this work, we…

Multi-Robot Motion Planning (MRMP) involves generating collision-free trajectories for multiple robots operating in a shared continuous workspace. While discrete multi-agent path finding (MAPF) methods are broadly adopted due to their…

Deep generative models like GAN and VAE have shown impressive results in generating unconstrained objects like images. However, many design settings arising in industrial design, material science, computer graphics and more require that the…

Generative models on discrete state-spaces have a wide range of potential applications, particularly in the domain of natural sciences. In continuous state-spaces, controllable and flexible generation of samples with desired properties has…

Masked discrete diffusion models (MDMs) are a promising new approach to generative modelling, offering the ability for parallel token generation and therefore greater efficiency than autoregressive counterparts. However, achieving an…

The discovery of new energetic materials remains a pressing challenge hindered by limited availability of high-quality data. To address this, we have developed generative molecular language models that have been pretrained on extensive…

Background: Computational drug repurposing is a cost- and time-efficient approach that aims to identify new therapeutic targets or diseases (indications) of existing drugs/compounds. It is especially critical for emerging and/or orphan…

Generative retrieval is an emerging approach in information retrieval that generates identifiers (IDs) of target data based on a query, providing an efficient alternative to traditional embedding-based retrieval methods. However, existing…