# Cycle-Configuration: A Novel Graph-theoretic Descriptor Set for Molecular Inference

arXiv: https://arxiv.org/abs/2408.05136 · HTML: https://mlsanity.com/paper/2408.05136/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 35 references that are in the map.
- First posted on arXiv 9 Aug 2024.

## Builds on (most cited first, 8 of 8)

- [Automatic chemical design using a data-driven continuous representation of molecules](https://mlsanity.com/paper/1610.02415/) (2016)
- [MolGAN: An implicit generative model for small molecular graphs](https://mlsanity.com/paper/1805.11973/) (2018)
- [GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation](https://mlsanity.com/paper/2001.09382/) (2020)
- [GraphNVP: An Invertible Flow Model for Generating Molecular Graphs](https://mlsanity.com/paper/1905.11600/) (2019)
- [A Novel Method for Inference of Acyclic Chemical Compounds with Bounded Branch-height Based on Artificial Neural Networks and Integer Programming](https://mlsanity.com/paper/2009.09646/) (2020)
- [Molecular Design Based on Artificial Neural Networks, Integer Programming and Grid Neighbor Search](https://mlsanity.com/paper/2108.10266/) (2021)
- [A Method for Inferring Polymers Based on Linear Regression and Integer Programming](https://mlsanity.com/paper/2109.02628/) (2021)
- [An Inverse QSAR Method Based on Linear Regression and Integer Programming](https://mlsanity.com/paper/2107.02381/) (2021)

## Abstract (arXiv)

In this paper, we propose a novel family of descriptors of chemical graphs, named cycle-configuration (CC), that can be used in the standard "two-layered (2L) model" of mol-infer, a molecular inference framework based on mixed integer linear programming (MILP) and machine learning (ML). Proposed descriptors capture the notion of ortho/meta/para patterns that appear in aromatic rings, which has been impossible in the framework so far. Computational experiments show that, when the new descriptors are supplied, we can construct prediction functions of similar or better performance for all of the 27 tested chemical properties. We also provide an MILP formulation that asks for a chemical graph with desired properties under the 2L model with CC descriptors (2L+CC model). We show that a chemical graph with up to 50 non-hydrogen vertices can be inferred in a practical time.