相关论文: MolHF: A Hierarchical Normalizing Flow for Molecul…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Molecular graph generation (MGG) is essentially a multi-class generative task, aimed at predicting categories of atoms and bonds under strict chemical and structural constraints. However, many prevailing diffusion paradigms learn to regress…

Graph-structured data jointly contain discrete topology and continuous geometry, which poses fundamental challenges for generative modeling due to heterogeneous distributions, incompatible noise dynamics, and the need for equivariant…

Molecule generation is a very important practical problem, with uses in drug discovery and material design, and AI methods promise to provide useful solutions. However, existing methods for molecule generation focus either on 2D graph…

In this paper, we aim to synthesize cell microscopy images under different molecular interventions, motivated by practical applications to drug development. Building on the recent success of graph neural networks for learning molecular…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing…

Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either…

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these…

Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity of chemical space and the inherent…

Graph generative models have shown strong results in molecular design but struggle to scale to large, complex structures. While hierarchical methods improve scalability, they usually ignore node and edge features, which are critical in…

We proposed the molecular hyper-message passing network (MolHMPN) that predicts the properties of a molecule with prior knowledge-guided subgraph. Modeling higher-order connectivities in molecules is necessary as changes in both the…

Generating chemically valid 3D molecules is hindered by discrete bond topology: small local bond errors can cause global failures (valence violations, disconnections, implausible rings), especially for drug-like molecules with long-range…

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Graph generation is one of the most challenging tasks in recent years, and its core is to learn the ground truth distribution hiding in the training data. However, training data may not be available due to security concerns or unaffordable…

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…