mltox
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Deployment & data control

Run mltox in your environment

Use a hosted environment or operate the stack inside infrastructure you control. The analysis route, feedback boundary, external calls, and operating responsibilities stay explicit.

Review the architecture See the private learning loop

One input surface, separate science

One input. The right analysis. A result you can inspect.

MLTox detects the submitted format before analysis. Small molecules and protein sequences never share an inappropriate scoring path.

  1. 01

    Submit

    Draw a structure, type a public name, paste SMILES, InChI, MOL, or FASTA, or upload a controlled library.

  2. 02

    Detect & featurize

    Format routing sends small molecules to molecular descriptors and proteins to the sequence-liability pipeline.

  3. 03

    Model predicts

    Small-molecule results carry chemical applicability and classifier or regression uncertainty; biologics results carry panel and model metrics with modality-specific caveats.

  4. 04

    Review, ask & feed back

    Inspect the structured report, ask grounded questions, and attach authorized laboratory outcomes where supported.

Self-hosted · isolated · your environment

A prediction loop that can learn from authorized outcomes

The self-hosted path keeps scoring, report data, the feedback store, and eligible retraining inside the customer-controlled boundary.

Customer-controlled environment
Prediction

Input

SMILES · MOL · FASTA

Detect & featurize

Format router

Models

QSAR · biologic analysis

Safety report

Evidence · limits

How the loop closes. A prediction becomes useful evidence only after a real result returns. Authorized outcomes are stored with source context and can be folded into a versioned retrain over seed data plus accepted feedback.

Scope stays explicit. Feedback retraining applies to eligible small-molecule endpoint models. Proteins and biologics models are trained separately and are not retrained from submitted outcomes.

Data boundary

Know what stays local and what may cross the boundary

Self-hosted scoring can remain local. Compound-name lookup, model setup, and an optional report assistant can create outbound traffic and should be reviewed explicitly.

Local

Molecular scoring and reports

Small-molecule models, sequence analysis, report generation, the feedback store, and eligible retraining can operate inside the deployed environment.

Review

Explicit compound-name lookup

A typed-name resolution request sends that name to PubChem. Pasted structures and uploaded files do not require this lookup.

Setup

Optional ESMFold weights

Public model weights may be downloaded once. They can be pre-staged where outbound runtime access is prohibited; submitted sequences are then scored locally.

Optional

Configured report assistant

When configured, a report-derived fact sheet, recent chat history, and the user's message are sent to the selected Azure OpenAI endpoint. For small molecules, the fact sheet includes canonical SMILES. The assistant does not compute the underlying predictions.

Operating model

Choose a path, then verify the exact responsibilities

Deployment location is only one part of approval. Identity, retention, monitoring, support, validation, updates, and recovery still require an agreed operating model.

Managed path

Hosted

Best for teams whose scientific and enterprise requirements fit the reviewed hosted boundary.

  • Confirm identity and tenant boundaries.
  • Agree data use, retention, deletion, and support.
  • Review integrations, monitoring, incidents, and updates.
Customer-operated path

Self-hosted

Best for teams requiring tighter infrastructure control and able to own local operation.

  • Approve installation, identity, network, storage, and dependencies.
  • Define backup, recovery, validation, monitoring, and rollback.
  • Assign customer and MLTox support responsibilities.
Evidence before labels

Certification, encryption, residency, uptime, and tenant-isolation claims must match the approved architecture and current evidence package for the specific deployment.

Start architecture review

Confidential molecular IP

Use the public site for qualification, not proprietary inputs

Confidential structures, sequences, assay results, and program details belong only in a contractually and technically reviewed environment.

Public website

Share the product, stage, workflow, decision, and operating requirements needed to prepare a useful conversation.

Do not submit molecular structures, sequences, patient data, or confidential study results.

Approved environment

Submit molecular data only after the hosted or self-hosted boundary, access model, data flow, and responsibilities are approved.

Review the boundary