Papers › Polyatomic Complexes: A topologically-informed learning representation for atomistic systems
Polyatomic Complexes: A topologically-informed learning representation for atomistic systems
Rahul Khorana, Marcus Noack, Jin Qian
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our representation satisfies all structural, geometric, efficiency, and generalizability constraints. Afterward, we provide a general algorithm to encode any atomistic system. Finally, we report performance comparable to state-of-the-art methods on numerous tasks. We open-source all code and datasets. The code and data are available at https://github.com/rahulkhorana/PolyatomicComplexes.
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Code
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Code Syntology ran Syntology
3 samples harvested; 3 ran; 0 honoured the contract we drafted; 0 have no recorded run. Read from Syntology's graph 2026-09-24; that is when this build read the record, not when the samples ran.
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Tasks
Results from the paper archive 2025-07-28
| Task | Dataset | Model | Metric | Value | Rank at snapshot | Leaderboard | Report |
|---|---|---|---|---|---|---|---|
| Log Solubility | ESOL | GP | RMSE | 8.0 ± 0.3 | #1 of 1 | Archive leaderboard | report |
Ranks are positions in the archive's leaderboards as they stood at the 2025-07-28 snapshot. Results published since then are not among these rows, so a rank here is not a current standing.
Methods
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