Medical image processing with contextual style transfer

With recent advances in deep learning research, generative models have achieved great achievements and play an increasingly important role in current industrial applications. At the same time, technologies derived from generative methods are also under a wide discussion with researches, such as style transfer, image synthesis and so on. In this work, we treat generative methods as a possible solution to medical image augmentation. We proposed a context-aware generative framework, which can successfully change the gray scale of CT scans but almost without any semantic loss. By producing target images that with specific style / distribution, we greatly increased the robustness of segmentation model after adding generations into training set. Besides, we improved 2– 4% pixel segmentation accuracy over original U-NET in terms of spine segmentation. Lastly, we compared generations produced by networks when using different feature extractors (Vgg, ResNet and DenseNet) and made a detailed analysis on their performances over style transfer.

Assessing Methods and Obstacles in Chemical Space Exploration

Benchmarking the performance of generative methods for drug design is complex and multifaceted. In this report, we propose a separation of concerns for de novo drug design, categorizing the task into three main categories: generation, discrimination, and exploration. We demonstrate that changes to any of these three concerns impacts benchmark performance for drug design tasks. In this report we present Deriver, an open-source Python package that acts as a modular framework for molecule generation, with a focus on integrating multiple generative methods. Using Deriver, we demonstrate that changing parameters related to each of these three concerns impacts chemical space traversal significantly, and that the freedom to independently adjust each is critical to real-world applications having conflicting priorities. We find that combining multiple generative methods can improve optimization of molecular properties, and lower the chance of becoming trapped in local minima. Additionally, filtering molecules for drug-likeness (based on physicochemical properties and SMARTS pattern matching) before they are scored can hinder exploration, but can improve the quality of the final molecules. Finally, we demonstrate that any given task has an exploration algorithm best suited to it, though in practice linear probabilistic sampling generally results in the best outcomes, when compared to Monte Carlo sampling or greedy sampling. We intend that Deriver, which is being made freely available, will be helpful to others interested in collaboratively improving existing methods in de novo drug design centered around inheritance of molecular structure, modularity, extensibility, and separation of concerns.

Assessing Methods and Obstacles in Chemical Space Exploration

Benchmarking the performance of generative methods for drug design is complex and multifaceted. In this report, we propose a separation of concerns for de novo drug design, categorizing the task into three main categories: generation, discrimination, and exploration. We demonstrate that changes to any of these three concerns impacts benchmark performance for drug design tasks. In this report we present Deriver, an open-source Python package that acts as a modular framework for molecule generation, with a focus on integrating multiple generative methods. Using Deriver, we demonstrate that changing parameters related to each of these three concerns impacts chemical space traversal significantly, and that the freedom to independently adjust each is critical to real-world applications having conflicting priorities. We find that combining multiple generative methods can improve optimization of molecular properties, and lower the chance of becoming trapped in local minima. Additionally, filtering molecules for drug-likeness (based on physicochemical properties and SMARTS pattern matching) before they are scored can hinder exploration, but can improve the quality of the final molecules. Finally, we demonstrate that any given task has an exploration algorithm best suited to it, though in practice linear probabilistic sampling generally results in the best outcomes, when compared to Monte Carlo sampling or greedy sampling. We intend that Deriver, which is being made freely available, will be helpful to others interested in collaboratively improving existing methods in de novo drug design centered around inheritance of molecular structure, modularity, extensibility, and separation of concerns.

Progress and Challenges in Generative Product Design: A Review of Systems

Design is a challenging task that is crucial to all product development. Advances in design computing may allow machines to move from a supporting role to generators of design content. Generative Design systems produce designs by algorithms and offer the potential for the exploration of vast design spaces, the fostering of creativity, the combination of objective and subjective requirements, and the revolutionary integration of conceptual and detailed design phases. The application of generative methods to the design of discrete, physical, engineered products has not yet been reviewed. This paper reviews the Generative Product Design systems developed since 1998 in order to identify significant approaches and trends. Systems are analyzed according to their primary goal, generative method, the design phase they focus on, whether the generation is automatic or interactive, the number of design options they generate, and the types of design requirements involved in the generation process. Progress using this approach is recognized, and a number of challenges that must be addressed in order to achieve widespread acceptance are identified. Possible solutions are offered, including innovative approaches in Human–Computer Interaction.

REINVENT 2.0 – an AI Tool for De Novo Drug Design

With this application note we aim to offer the community a production-ready tool for de novo design. It can be effectively applied on drug discovery projects that are striving to resolve either exploration or exploitation problems while navigating the chemical space. By releasing the code we are aiming to facilitate the research on using generative methods on drug discovery problems and to promote the collaborative efforts in this area so that it can be used as an interaction point for future scientific collaborations.

REINVENT 2.0 – an AI Tool for De Novo Drug Design

With this application note we aim to offer the community a production-ready tool for de novo design. It can be effectively applied on drug discovery projects that are striving to resolve either exploration or exploitation problems while navigating the chemical space. By releasing the code we are aiming to facilitate the research on using generative methods on drug discovery problems and to promote the collaborative efforts in this area so that it can be used as an interaction point for future scientific collaborations.