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Zatom-1: A Multimodal Flow Foundation Model for 3D Molecules and Materials

About

General-purpose 3D chemical modeling encompasses molecules and materials, requiring both generative and predictive capabilities. However, most existing AI approaches are optimized for a single domain (molecules or materials) and a single task (generation or prediction), which limits representation sharing and transfer. We introduce Zatom-1, the first end-to-end, fully open-source foundation model that unifies generative and predictive learning of 3D molecules and materials. Zatom-1 is a Transformer trained with a multimodal flow matching objective that jointly models discrete atom types and continuous 3D geometries. This approach supports scalable pretraining with predictable gains as model capacity increases, while enabling fast and stable sampling. We use joint generative pretraining as a universal initialization for downstream multi-task prediction of properties, energies, and forces. Empirically, Zatom-1 matches or outperforms specialized baselines on both generative and predictive benchmarks, while reducing the generative inference time by more than an order of magnitude. Our experiments demonstrate positive predictive transfer between chemical domains from joint generative pretraining: modeling materials during pretraining improves molecular property prediction accuracy. Open-source code: https://github.com/Zatom-AI/zatom

Alex Morehead, Miruna Cretu, Antonia Panescu, Rishabh Anand, Maurice Weiler, Tynan Perez, Samuel Blau, Steven Farrell, Wahid Bhimji, Anubhav Jain, Hrushikesh Sahasrabuddhe, Pietro Lio, Tommi Jaakkola, Rafael Gomez-Bombarelli, Rex Ying, N. Benjamin Erichson, Michael W. Mahoney• 2026

Related benchmarks

TaskDatasetResultRank
Molecular property predictionQM9 (test)
mu0.157
229
Crystal GenerationLeMat-GenBench (MP20)
Validity95
28
Molecule GenerationQM9 (test)
Uniqueness97.71
20
Molecule GenerationQM9
Validity95.26
10
Molecule GenerationQM9 (test)
Atom Connectivity99.98
6
Molecule GenerationGEOM-DRUGS 10,000 sampled molecules (test)
PoseBusters Validity94.1
6
Property PredictionMatbench (test)
Delta Epsilon (meV)2.64e+3
6
MOF generationQMOF
Validity8.4
5
Molecule GenerationQM9
Atom Connectivity Pass Rate99.98
4
Interatomic Potential PredictionMPtrj (val)
Energy MAE (meV)2.63e+3
3
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