Trusted by 2,000+ scientists333K+ calculations run
Modern algorithms and ML models can dramatically accelerate R&D, helping companies find better molecules faster. But knowing how to incorporate computation isn't easy, and building the right infrastructure and expertise can take months or years.
Use modern computational techniques to design, simulate, and analyze molecules and materials through our web platform or API.
Trusted by 2,000+ scientists333K+ calculations run
Predict macroscopic pKa values, microstate populations, isoelectric points, and logD values with Rowan's macroscopic pKa workflow. This is made possible by Starling, a physics-informed machine learning model that runs in minutes. Read the preprint.
Quickly explore conformational space using fast low-level methods to generate conformers and then scores the each structure with a more accurate final method.
Predict where a molecule will react with nucleophiles, electrophiles, and radicals and quantify an electrophile's ability to promote covalent reactions with Fukui index and global electrophilicity index calculations.
Predict the likelihood of blood–brain-barrier penetrance in silico by computing the free energy of neutralization and energy of solvation.
Predict bond-dissociation energies (BDE), solid organic solubility, hydrogen-bond-acceptor strength, redox potentials, and more. Read more about our platform.
Egret-1 is a family of open-source neural network potentials that match or exceed the accuracy of quantum-mechanics-based simulations while running orders-of-magnitude faster. With Egret-1, scientists can quickly get trustworthy results from computation to guide their work. Read the preprint.
AIMNet2 is a generally applicable, accurate, and incredibly fast neural network potential that powers organic-focused computational chemistry simulations in Rowan.
Open Molecules 2025 (OMol25) from Meta FAIR is a model trained on a high-quality dataset of unprecedented scale spanning small molecules, biomolecules, metal complexes, and electrolytes, including 83 elements, charged systems, and open-shell species.
Orb-v3 from Orbital Materials can scale to simulations of 100,000 atoms while performing an energy and force evaluation in under 1 second.
Run density-functional theory (DFT) and xTB methods with a unified interface, deployment environment, and database for calculation submission, management, and analysis.
Test binding, generate bound poses, and search through chemical libraries with ligand-strain-corrected docking powered by AutoDock Vina.
Predict the 3D structures of protein–ligand and other biomolecular complexes from sequence information with state-of-the-art models Chai-1r and Boltz-1x.
We offer single-tenant and customer-managed virtual private cloud (VPC) deployments for enterprise accounts. Read more about our security.
Run calculations and workflows programmatically with a Python- or RDKit-native API that returns structured data, perfect for high-throughput screening or complex workflows. Read more about our API.
Our no-code web-based platform makes it easy to submit, view, and analyze complex calculations. All workflows automatically generate publication-quality visuals, and Rowan makes it easy to securely share and collaborate within organizations.
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Rowan ... has the potential to democratise access to specialist quantum chemistry tools that could massively accelerate drug discovery.
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