ArticleThe journal of physical chemistry letters2023
Path Topology in Molecular and Materials Sciences.
Article in The journal of physical chemistry letters, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Persistent Stanley-Reisner Theory.Foundations of data science (Springfield, Mo.) · 2026Article
- Topological data analysis and topological deep learning beyond persistent homology: a review.Artificial intelligence review · 2026Article
- A Review of Topological Data Analysis and Topological Deep Learning in Molecular Sciences.Journal of chemical information and modeling · 2025Review
- Artificial intelligence approaches for anti-addiction drug discovery.Digital discovery · 2025Review
- Category-specific topological learning of metal-organic frameworks.Journal of materials chemistry. A · 2025Article
- Active phase discovery in heterogeneous catalysis via topology-guided sampling and machine learning.Nature communications · 2025Article
- Visualizing Reactive Oxygen Species-Induced DNA Damage Process in Higher-Ordered Origami Nanostructures.JACS Au · 2025Article
- Persistent Topological Laplacians-A Survey.Mathematics (Basel, Switzerland) · 2025Article
- GenPath-PPH: Integrating gene expression and pathway networks via persistent path homology enhances detection of disease-relevant pathways.Computational and structural biotechnology journal · 2025Article
- Hypernetwork modeling and topology of high-order interactions for complex systems.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Multi-Cover Persistence (MCP)-based machine learning for polymer property prediction.Briefings in bioinformatics · 2024Article
- Network Models of BACE-1 Inhibitors: Exploring Structural and Biochemical Relationships.International journal of molecular sciences · 2024Article
- CHATGPT FOR COMPUTATIONAL TOPOLOGY.Foundations of data science (Springfield, Mo.) · 2024Article
- PERSISTENT HYPERDIGRAPH HOMOLOGY AND PERSISTENT HYPERDIGRAPH LAPLACIANS.Foundations of data science (Springfield, Mo.) · 2023Article
- The metabolomic physics of complex diseases.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
The structures of molecules and materials determine their functions. Understanding the structure and function relationship is the holy grail of molecular and materials sciences. However, the rational design of molecules and materials with desirable functions remains a grand challenge despite decades of efforts. A major obstacle is the lack of an intrinsic mathematical characteristic that attributes to a specific function. This work introduces persistent path topology (PPT) to effectively characterize directed networks extracted from functional units, such as constitutional isomers, cis-trans isomers, chiral molecules, Jahn-Teller isomerism, and high-entropy alloy catalysts. Path homology (PH) theory is utilized to decipher the role of mirror-symmetric sublattices that hinder the formation of periodic unit cells in amorphous solids. Topological perturbation analysis (TPA) is proposed to reveal the critical target in the blood coagulation system. The proposed topological tools can be directly applied to systems biology, omics sciences, topological materials, and machine learning study of molecular and materials sciences.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.