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To complement existing representations, we introduce the representation of molecules through vector-valued functions, or $n$-dimensional vector fields, that are parameterized by neural networks, which we denote molecular neural fields. Unlike surface representations, molecular neural fields capture external features and the hydrophobic core of macromolecules such as proteins. Compared to discrete graph or point representations, molecular neural fields are compact, resolution independent and inherently suited for interpolation in spatial and temporal dimensions. These properties inherited by molecular neural fields lend themselves to tasks including the generation of molecules based on their desired shape, structure, and composition, and the resolution-independent interpolation between molecular conformations in space and time. Here, we provide a framework and proofs-of-concept for molecular neural fields, namely, the parametrization and superresolution reconstruction of a protein-ligand complex using an auto-decoder architecture and the embedding of molecular volumes in latent space using an auto-encoder architecture.","url_abs":"https://arxiv.org/abs/2502.10848v1","url_pdf":"https://arxiv.org/pdf/2502.10848v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"implicit-neural-representations-of-molecular","repo_url":"https://github.com/daenuprobst/minf","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"decoder","task_name":"Decoder"}],"methods":[{"method_slug":"linear-regression","method_name":"Linear Regression"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2502.10848","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2502.10848"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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