JANUS: A Multi-modal Foundation Neural Sampler for Disordered Materials
Abstract
Disordered materials are central to modern technologies, from high-performance alloys to quantum devices, yet understanding and designing them requires exploring an enormous space of compositions and atomic arrangements. Here we introduce JANUS, a multimodal neural sampler that jointly explores chemical composition, atomic structure and volume, learning directly from the energy of the system without requiring pre-generated equilibrium configurations. Across test systems, JANUS reproduces reference equilibrium properties and recovers free energy and phase behavior with about three orders of magnitude fewer energy evaluations than reference Monte Carlo sampling. In multicomponent alloys, JANUS reproduces experimentally observed local chemical order and can be steered to further enhance chemical order and stiffness. Coupled to an evolutionary language model agent, it also enables efficient design of alloys with balanced optical and mechanical properties. Beyond alloys, JANUS explores vacancies and dopants spanning 15 elements in semiconductors including silicon and diamond, recovers established defects including the silicon E centre, and identifies new candidate defect pairs and triplets for quantum engineering, including S-Ti in silicon and B-[O]-O in diamond, with deep in-gap states validated by hybrid-functional density functional theory. By unifying exploration across composition, atomic arrangement and volume, JANUS opens a new avenue for understanding, characterizing and designing chemically disordered materials.
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BibTeX
@misc{blessing2026janus,
title = {{JANUS: A Multi-modal Foundation Neural Sampler for Disordered Materials}},
author = {Denis Blessing and Mouyang Cheng and Maximilian Schebek and Jutta Rogal and Mingda Li and Carles Domingo-Enrich and Yuanqi Du},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2608.19116},
eprint = {2608.19116},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2608.19116},
}
RIS
TY - UNPB
TI - JANUS: A Multi-modal Foundation Neural Sampler for Disordered Materials
AU - Denis Blessing
AU - Mouyang Cheng
AU - Maximilian Schebek
AU - Jutta Rogal
AU - Mingda Li
AU - Carles Domingo-Enrich
AU - Yuanqi Du
PY - 2026
DA - 2026/10/21
PB - arXiv
DO - 10.48550/arxiv.2608.19116
UR - https://arxiv.org/abs/2608.19116
AB - Disordered materials are central to modern technologies, from high-performance alloys to quantum devices, yet understanding and designing them requires exploring an enormous space of compositions and atomic arrangements. Here we introduce JANUS, a multimodal neural sampler that jointly explores chemical composition, atomic structure and volume, learning directly from the energy of the system without requiring pre-generated equilibrium configurations. Across test systems, JANUS reproduces reference equilibrium properties and recovers free energy and phase behavior with about three orders of magnitude fewer energy evaluations than reference Monte Carlo sampling. In multicomponent alloys, JANUS reproduces experimentally observed local chemical order and can be steered to further enhance chemical order and stiffness. Coupled to an evolutionary language model agent, it also enables efficient design of alloys with balanced optical and mechanical properties. Beyond alloys, JANUS explores vacancies and dopants spanning 15 elements in semiconductors including silicon and diamond, recovers established defects including the silicon E centre, and identifies new candidate defect pairs and triplets for quantum engineering, including S-Ti in silicon and B-[O]-O in diamond, with deep in-gap states validated by hybrid-functional density functional theory. By unifying exploration across composition, atomic arrangement and volume, JANUS opens a new avenue for understanding, characterizing and designing chemically disordered materials.
ER -