Related papers: De Novo Molecular Generation via Connection-aware …

Characterizing motif (i.e., locally connected subgraph patterns) statistics is important for understanding complex networks such as online social networks and communication networks. Previous work made the strong assumption that the graph…

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…

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…

Graph generative models are highly important for sharing surrogate data and benchmarking purposes. Real-world complex systems often exhibit dynamic nature, where the interactions among nodes change over time in the form of a temporal…

The pre-trained text-image discriminative models, such as CLIP, has been explored for open-vocabulary semantic segmentation with unsatisfactory results due to the loss of crucial localization information and awareness of object shapes.…

Diffusion models have revolted the field of text-to-image generation recently. The unique way of fusing text and image information contributes to their remarkable capability of generating highly text-related images. From another…

To design a drug given a biological molecule by using deep learning methods, there are many successful models published recently. People commonly used generative models to design new molecules given certain protein. LiGAN was regarded as…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Graph generation plays a pivotal role across numerous domains, including molecular design and knowledge graph construction. Although existing methods achieve considerable success in generating realistic graphs, their interpretability…

Although artificial intelligence (AI) has made significant progress in understanding molecules in a wide range of fields, existing models generally acquire the single cognitive ability from the single molecular modality. Since the hierarchy…

Molecule design is a multifaceted approach that leverages computational methods and experiments to optimize molecular properties, fast-tracking new drug discoveries, innovative material development, and more efficient chemical processes.…

Molecular generation conditioned on textual descriptions is a fundamental task in computational chemistry and drug discovery. Existing methods often struggle to simultaneously ensure high-quality, diverse generation and fast inference. In…

Content is created for a well-defined purpose, often described by a metric or signal represented in the form of structured information. The relationship between the goal (metrics) of target content and the content itself is non-trivial.…

The annotation (assigning structural chemical identities) of MS/MS spectra remains a significant challenge due to the enormous molecular diversity in biological samples and the limited scope of reference databases. Currently, the vast…

Temporal graphs are structures which model relational data between entities that change over time. Due to the complex structure of data, mining statistically significant temporal subgraphs, also known as temporal motifs, is a challenging…

Periodic crystals repeatedly instantiate similar local coordination motifs across translated cells and chemically related structures, but current equivariant atomistic models usually encode these patterns only implicitly in dense edge…

While analyzing vehicular sensor data, we found that frequently occurring waveforms could serve as features for further analysis, such as rule mining, classification, and anomaly detection. The discovery of waveform patterns, also known as…

Although deep learning techniques show promising results for many neuroimaging tasks in research settings, they have not yet found widespread use in clinical scenarios. One of the reasons for this problem is that many machine learning…

The detection of triadic subgraph motifs is a common methodology in complex-networks research. The procedure usually applied in order to detect motifs evaluates whether a certain subgraph pattern is overrepresented in a network as a whole.…

The geometric block model is a recently proposed generative model for random graphs that is able to capture the inherent geometric properties of many community detection problems, providing more accurate characterizations of practical…