相关论文: Any-Property-Conditional Molecule Generation with …

Personalized medicine is expected to maximize the intended drug effects and minimize side effects by treating patients based on their genetic profiles. Thus, it is important to generate drugs based on the genetic profiles of diseases,…

We challenge black-box purely deep neural approaches for molecules and graph generation, which are limited in controllability and lack formal guarantees. We introduce Neuro-Symbolic Graph Generative Modeling (NSGGM), a neurosymbolic…

Conditioning image generation on specific features of the desired output is a key ingredient of modern generative models. However, existing approaches lack a general and unified way of representing structural and semantic conditioning at…

Generating novel graph structures that optimize given objectives while obeying some given underlying rules is fundamental for chemistry, biology and social science research. This is especially important in the task of molecular graph…

Molecular generation and molecular property prediction are both crucial for drug discovery, but they are often developed independently. Inspired by recent studies, which demonstrate that diffusion model, a prominent generative approach, can…

Conditional set generation learns a mapping from an input sequence of tokens to a set. Several NLP tasks, such as entity typing and dialogue emotion tagging, are instances of set generation. Seq2Seq models, a popular choice for set…

Despite recent advances, goal-directed generation of structured discrete data remains challenging. For problems such as program synthesis (generating source code) and materials design (generating molecules), finding examples which satisfy…

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules.…

Unconditional generation -- the problem of modeling data distribution without relying on human-annotated labels -- is a long-standing and fundamental challenge in generative models, creating a potential of learning from large-scale…

Machine learning-driven methods for property prediction have been of deep interest. However, much work remains to be done to improve the generalization ability, accuracy, and inference time for critical applications. The traditional machine…

Graph generation has emerged as a crucial task in machine learning, with significant challenges in generating graphs that accurately reflect specific properties. Existing methods often fall short in efficiently addressing this need as they…

We study how to generate molecule conformations (i.e., 3D structures) from a molecular graph. Traditional methods, such as molecular dynamics, sample conformations via computationally expensive simulations. Recently, machine learning…

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

The rational design of molecules with desired properties is a long-standing challenge in chemistry. Generative neural networks have emerged as a powerful approach to sample novel molecules from a learned distribution. Here, we propose a…

Creating meaningful art is often viewed as a uniquely human endeavor. A human artist needs a combination of unique skills, understanding, and genuine intention to create artworks that evoke deep feelings and emotions. In this paper, we…

Multi-modal medical image completion has been extensively applied to alleviate the missing modality issue in a wealth of multi-modal diagnostic tasks. However, for most existing synthesis methods, their inferences of missing modalities can…

Generating graph-structured data requires learning the underlying distribution of graphs. Yet, this is a challenging problem, and the previous graph generative methods either fail to capture the permutation-invariance property of graphs or…

Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to…

Graph structures offer a versatile framework for representing diverse patterns in nature and complex systems, applicable across domains like molecular chemistry, social networks, and transportation systems. While diffusion models have…

Scene graphs (SGs) represent objects and their relationships as structured graphs, enabling applications in image generation, robotics, and 3D understanding. Recent work suggests that conditioning image generation on scene graphs improves…