Computational Scientist (Chemistry)

Axiom Bio; San Francisco (CA); On-site; USD 120,000 - 180,000; Full time

Job summary

Axiom Bio is seeking a computational chemist/ML specialist to help build models for molecular property prediction and to curate large-scale chemistry datasets.

You will collaborate with ML researchers, work with RDKit and Python, and analyze data from thousands of compounds to extract insights that guide drug discovery and safety assessments. This role blends chemistry, biology, and ML in a fast-evolving platform.

Qualifications

• Requires advanced degree or industry experience in drug discovery
• Strong Python and ML fundamentals with ability to apply them to chemistry
• Experience analyzing large chemical datasets and drawing data-driven conclusions

Responsibilities

• Collaborate with ML researchers to develop models for molecular property prediction
• Clean, curate, and process large-scale chemistry datasets across hundreds of thousands of compounds
• Analyze model outputs to identify high-performing chemotypes and guide model refinement
• Partner with drug discovery teams to interpret predictions and accelerate decision-making
• Shape product direction from customer feedback and real-world usage at the bench of chemistry and ML

Skills

Python

RDKit

NumPy

Pandas

Machine Learning

Education

Advanced degree in chemistry, cheminformatics, or computational chemistry

Tools

RDKit

SQL

Job description

Axiom is building the closed-loop scientific AI system required to replace animal testing and, over time, much of human safety testing. We start with pharma’s hardest drug development toxicology problems. Those problems define the proprietary human biological data we generate through Axiom’s Data Factory. We use that data to train scientific AI, partnering with leading AI labs to improve frontier models while building our own specialist agentic harness to deploy the improved frontier models back into pharma. Each deployment reveals the next capabilities to build, creating a compounding loop across data, models, and drug development. Today, liver toxicity is our proving ground. Axiom is already helping leading pharmaceutical companies understand toxicity, identify its mechanism, and design safer drugs. Over time, we will expand across the major organ systems and build the experimental and agentic system of record for translational drug development. Our goal is to dramatically reduce the risk of testing new molecules in humans, enabling high throughput evaluation of efficacy in humans.

What you will be doing:

• Collaborate with machine learning researchers to drive the development of cutting-edge models for molecular property prediction.
• Clean, curate, and process large-scale chemistry datasets spanning hundreds of thousands of unique compounds.
• Build intuition for how small molecule structure drives key properties like ADME, toxicity, PK/PD, and cellular biology across both experimental data and model predictions.
• Analyze model outputs to pinpoint high-performing and underperforming chemotypes, guiding both scientific insight and model refinement.
• Partner directly with top drug hunters at Pfizer, Takeda, Gilead, Merck, and others to interpret model predictions and structure-activity relationships and accelerate decision-making.
• Design new strategies to expand our chemical dataset intelligently—driven by ML performance and real-world usage.
• Influence active drug programs and play a role in advancing how the world’s leading pharma teams develop safe, effective medicines.
• Help shape Axiom’s product based on customer feedback and insights you uncover from the field.
• Operate at the intersection of chemistry, biology, machine learning, and product design—pushing forward a transformative technology platform.

Expertise which sparks our interest:

• Likely either has an advanced degree in chemistry, cheminformatics, or computational chemistry, or has industry experience at a drug discovery company
• Might identify as a ML for chemistry researcher, computational chemist, medicinal chemist, or cheminformatics scientist
• Must be comfortable with python, cheminformatics libraries like rdkit, scientific computing libraries like numpy, and some data processing such as sql and pandas
• Strong computational chemistry, engineering, and ML ability
• Experience working with drug hunters on real drug programs
• Presentation (e.g. slides, reports) and soft skills with the ability to own customer relationships and partnerships with both biotech companies and big pharma
• Experience analyzing massive chemical datasets and diving conclusions based on statistics and chemistry