ML Engineer, Analysis & Simulation for AI Co-Scientist

Mithrl; San Francisco (CA); On-site; USD 150,000 - 190,000; Full time

Benefits offered by this job

Health coverage

401(k) plan

Job summary

Mithrl is hiring an ML Engineer, Analysis and Simulation to build the core analytical and reasoning layer behind the Mithrl AI Co-Scientist. You will develop reusable analysis modules and design multi-step agentic workflows that combine statistical analysis, biological reasoning, and computational modeling.

You will integrate and experiment with simulation tools for small molecule discovery including ADMET, docking, and generative chemistry, collaborating with biology and engineering teams to

Qualifications

• Strong experience in machine learning, computational biology, or a related scientific ML field.
• Experience developing analysis modules for biological or scientific datasets.
• Familiarity with techniques in target discovery, gene expression analysis, pathway inference, clustering, or statistical modeling.
• Hands‑on experience with computational chemistry or simulation tools, such as ADMET models, docking, binding prediction, or molecular generative models.
• Proficiency in Python and scientific computing libraries.
• Experience designing multi step reasoning or workflow based ML pipelines.
• Ability to translate messy scientific questions into structured ML or analytical workflows.
• Strong communication skills and comfort collaborating with cross functional scientific and engineering teams.

Responsibilities

• Build AI driven analysis agents that perform biological reasoning across a wide range of datasets.
• Develop the standard analysis suite for each dataset, including modules for differential expression, pathway analysis, feature importance, clustering, scoring, enrichment, and mechanism‑of‑action interpretation.
• Build multi step workflows that combine ML models, statistical logic, and biological knowledge to produce high confidence insights.
• Design and implement agentic reasoning strategies that allow Mithrl to run dozens analyses per dataset and synthesize the outputs into a coherent scientific narrative.
• Integrate simulation and modeling tools for small molecule drug discovery, including ADMET prediction, docking scoring, generative chemistry tools, structure based modeling, and related computational frameworks.
• Collaborate with the data engineering, bioinformatics, and curation teams to ensure analysis modules operate on clean and consistent data.
• Validate results, benchmark pipelines, and ensure scientific accuracy and reproducibility of all analyses.
• Contribute to the long term architecture for how the AI Co-Scientist performs reasoning, hypothesis testing, and simulation.

Skills

Machine learning

Computational biology

Biological data analysis

Python

Workflow design

Team collaboration

Tools

ADMET models

Job description

Mithrl is hiring an ML Engineer, Analysis and Simulation to build the core analytical and reasoning layer behind the Mithrl AI Co-Scientist. You will develop reusable analysis modules and design multi-step agentic workflows that combine statistical analysis, biological reasoning, and computational modeling.

You will integrate and experiment with simulation tools for small molecule discovery including ADMET, docking, and generative chemistry, collaborating with biology and engineering teams to