Numerion Labs vs Schrödinger (2026)
Numerion Labs, the company formerly called Atomwise, and Schrödinger both built structure based methods for finding small molecules, and they now operate differently. Numerion develops its own small molecules for immune and inflammatory disease on three components: COSMOS, a chemistry foundation model; APEX, an enumerator described as evaluating ten billion virtual compounds in under 30 seconds; and EXPO, which optimizes binders into candidates. Schrödinger licenses physics based simulation software to pharmaceutical, biotechnology and academic teams, and runs a pipeline of its own on the same platform. Numerion's strongest published evidence is from its Atomwise years: the AIMS study found structurally novel hits for 235 of 318 targets nominated by academic laboratories. Schrödinger offers software a team runs itself.
- A prospective published screening record: novel hits for 235 of 318 academic targets in the AIMS study (Scientific Reports, 2024).
- A current platform of COSMOS, APEX and EXPO, aimed at immune and inflammatory disease.
- Enumeration at scale, described in October 2025 research with NVIDIA.
- Software licensed directly, so a team runs its own programs without a partnership.
- Physics based methods such as Glide docking and FEP+ binding affinity, paired with machine learning.
- An enterprise design environment, LiveDesign, for collaborative work across a discovery team.
This comparison is published by AI Health Index, an independent research platform that compares healthcare AI vendors objectively. Numerion Labs and Schrödinger are each graded against the same capability taxonomy, from each vendor's own public materials and the regulatory record, under the AI Health Index verification standard. No vendor pays for placement, and no vendor has reviewed this page. How this evidence is graded
Plain facts
| Fact | Numerion Labs | Schrödinger |
|---|---|---|
| Primary category | Drug Discovery AI | Drug Discovery AI |
| Headquarters | San Francisco, CA | New York, NY |
| Website | numerionlabs.ai | schrodinger.com |
Side by Side
Each record in one paragraph
Written to be quoted whole. Each paragraph states what the AI Health Index verified about the vendor, with the caveats attached. Generated from this pair’s live capability grades, so it moves when a grade moves.
The AI Health Index awards Numerion Labs its top capability grade on AI Centrality. Set against Schrödinger, Numerion Labs grades higher on AI Centrality and HIPAA and BAA Posture. Its thinnest published disclosure sits on Security Certifications and Trust Center and EHR and Interoperability Depth. Grades reflect evidence the AI Health Index could verify at the last review, so a low grade records disclosure the vendor has not published rather than a capability it has been shown to lack.
Source: AI Health Index, September 2026
The AI Health Index awards Schrödinger its top capability grade on several axes, including Model and Technology Transparency, Clinical and Operational Evidence and AI Governance and Bias Disclosure. Set against Numerion Labs, Schrödinger grades higher on several axes, including Model and Technology Transparency, Clinical and Operational Evidence and Security Certifications and Trust Center. Grades reflect evidence the AI Health Index could verify at the last review, so a low grade records disclosure the vendor has not published rather than a capability it has been shown to lack.
Source: AI Health Index, September 2026
Questions buyers ask
Should we choose Numerion Labs or Schrödinger?
On the axes where the AI Health Index separates them, Numerion Labs grades higher on AI Centrality and HIPAA and BAA Posture, and Schrödinger grades higher on several axes, including Model and Technology Transparency, Clinical and Operational Evidence and Security Certifications and Trust Center. Schrödinger leads on the greater share of scored axes, but the split means the decision turns on which constraint is binding rather than on an overall winner.
Where do Numerion Labs and Schrödinger differ most?
The widest separation the AI Health Index records between Numerion Labs and Schrödinger is on AI Centrality, where Numerion Labs grades A and Schrödinger grades C. That axis sits in the AI Capability group, so it should carry the most weight for a buyer whose binding constraint is how much of the work the model itself is trusted to do.
Where do Numerion Labs and Schrödinger grade the same?
The AI Health Index grades Numerion Labs and Schrödinger the same on several axes, including Autonomy and Oversight Model, Model Supply Chain Disclosure and AI Safety and PHI Stewardship. Neither holds an advantage the index can evidence on those axes, so they should not carry weight in a selection between these two.
What have Numerion Labs and Schrödinger not disclosed?
At the last review, at least one of Numerion Labs and Schrödinger published thin or absent detail on Security Certifications and Trust Center and EHR and Interoperability Depth. The AI Health Index treats an absent disclosure as a gap in the public record rather than a failure of the product, so these are the axes to get in writing during diligence instead of inferring from the grade.
Related comparisons
Other published head to head assessments involving these vendors or their closest peers. The full set for this category is on the Drug Discovery AI page.
Both records were reviewed on this site in September 2026. Atomwise's published results predate the rename, and Numerion's current platform has less published behind it than the AtomNet work did.
Ask both which of their published results were produced by the version of the platform you would be using.