相关论文: A Graph to Graphs Framework for Retrosynthesis Pre…

Relational databases are extensively utilized in a variety of modern information system applications, and they always carry valuable data patterns. There are a huge number of data mining or machine learning tasks conducted on relational…

Retrosynthesis is the task of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found. Consequently, the goal is to provide a valid synthesis route for a…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

Deep generative models are able to suggest new organic molecules by generating strings, trees, and graphs representing their structure. While such models allow one to generate molecules with desirable properties, they give no guarantees…

Template-free retrosynthesis methods treat the task as black-box sequence generation, limiting learning efficiency, while semi-template approaches rely on rigid reaction libraries that constrain generalization. We address this gap with a…

A common bottleneck for materials discovery is synthesis. While recent methodological advances have resulted in major improvements in the ability to predicatively design novel materials, researchers often still rely on trial-and-error…

Retrosynthetic planning is a fundamental problem in chemistry for finding a pathway of reactions to synthesize a target molecule. Recently, search algorithms have shown promising results for solving this problem by using deep neural…

While machine learning has enabled the rapid prediction of inorganic materials with novel properties, the challenge of determining how to synthesize these materials remains largely unsolved. Previous work has largely focused on predicting…

Reaction and retrosynthesis prediction are fundamental tasks in computational chemistry that have recently garnered attention from both the machine learning and drug discovery communities. Various deep learning approaches have been proposed…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Scene Graph Generation (SGG) aims to build a structured representation of a scene using objects and pairwise relationships, which benefits downstream tasks. However, current SGG methods usually suffer from sub-optimal scene graph generation…

Scene graph generation (SGG) is built on top of detected objects to predict object pairwise visual relations for describing the image content abstraction. Existing works have revealed that if the links between objects are given as prior…

Graph-to-text (G2T) generation and text-to-graph (T2G) triple extraction are two essential tasks for constructing and applying knowledge graphs. Existing unsupervised approaches turn out to be suitable candidates for jointly learning the…

Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. Similar to other work, we…

Leveraging artificial intelligence for automatic retrosynthesis speeds up organic pathway planning in digital laboratories. However, existing deep learning approaches are unexplainable, like "black box" with few insights, notably limiting…

The problem of accelerating drug discovery relies heavily on automatic tools to optimize precursor molecules to afford them with better biochemical properties. Our work in this paper substantially extends prior state-of-the-art on…

Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and building blocks. In this work, we tackle three core…

Retrosynthesis consists of breaking down a chemical compound recursively step-by-step into molecular precursors until a set of commercially available molecules is found with the goal to provide a synthesis route. Its two primary research…

Modeling dynamic graphs, such as those found in social networks, recommendation systems, and e-commerce platforms, is crucial for capturing evolving relationships and delivering relevant insights over time. Traditional approaches primarily…

Graphs are ubiquitous in real-world scenarios and encompass a diverse range of tasks, from node-, edge-, and graph-level tasks to transfer learning. However, designing specific tasks for each type of graph data is often costly and lacks…