相关论文: GraphAF: a Flow-based Autoregressive Model for Mol…

Graphs are ubiquitous real-world data structures, and generative models that approximate distributions over graphs and derive new samples from them have significant importance. Among the known challenges in graph generation tasks,…

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to…

The fundamental goal of generative drug design is to propose optimized molecules that meet predefined activity, selectivity, and pharmacokinetic criteria. Despite recent progress, we argue that existing generative methods are limited in…

Recent advancements in computational chemistry have increasingly focused on synthesizing molecules based on textual instructions. Integrating graph generation with these instructions is complex, leading most current methods to use molecular…

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of scarce labeled molecules in the chemical space, where such…

In this work, we introduce a new algorithm for analyzing a diagram, which contains visual and textual information in an abstract and integrated way. Whereas diagrams contain richer information compared with individual image-based or…

Attack Graph (AG) represents the best-suited solution to support cyber risk assessment for multi-step attacks on computer networks, although their generation suffers from poor scalability due to their combinatorial complexity. Current…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

Large Language Models (LLMs) promise to accelerate discovery by reasoning across the expanding scientific landscape. Yet, the challenge is no longer access to information but connecting it in meaningful, domain-spanning ways. In materials…

Autoregressive models excel in efficiency and plug directly into the transformer ecosystem, delivering robust generalization, predictable scalability, and seamless workflows such as fine-tuning and parallelized training. However, they…

Normalizing Flows (NFs) are likelihood-based models for continuous inputs. They have demonstrated promising results on both density estimation and generative modeling tasks, but have received relatively little attention in recent years. In…

We study a fundamental problem in computational chemistry known as molecular conformation generation, trying to predict stable 3D structures from 2D molecular graphs. Existing machine learning approaches usually first predict distances…

Generating a novel and optimized molecule with desired chemical properties is an essential part of the drug discovery process. Failure to meet one of the required properties can frequently lead to failure in a clinical test which is costly.…

Graph neural networks have received increased attention over the past years due to their promising ability to handle graph-structured data, which can be found in many real-world problems such as recommended systems and drug synthesis. Most…

Deep learning based molecular graph generation and optimization has recently been attracting attention due to its great potential for de novo drug design. On the one hand, recent models are able to efficiently learn a given graph…

Efficiently retrieving an enormous chemical library to design targeted molecules is crucial for accelerating drug discovery, organic chemistry, and optoelectronic materials. Despite the emergence of generative models to produce novel…

Graph generation is a crucial task in many fields, including network science and bioinformatics, as it enables the creation of synthetic graphs that mimic the properties of real-world networks for various applications. Graph Generative…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…