---
title: 'Small Molecule Computational Scientist at Boltz'
canonical: 'https://feeny.ai/job/small-molecule-computational-scientist-boltz-london-j7jz1gjm25xq'
type: 'job'
last_seen: '2026-09-05'
---

# Small Molecule Computational Scientist at Boltz

- **Company:** Boltz
- **Location:** London, United Kingdom
- **Employment:** full-time
- **Work type:** hybrid
- **Posted:** 2026-08-12
- **Last confirmed live:** 2026-09-05
- **Apply:** https://jobs.gem.com/boltz/am9icG9zdDqV_U8YsKvvEX06PozQA0D0

## Job description

## About Boltz

Boltz is a public benefit company building the next generation of AI-powered molecular modelling tools to make biology programmable and accelerate drug discovery, while keeping frontier capabilities broadly accessible. Boltz-1, Boltz-2 and BoltzGen are open models trusted by scientists across biotech and academia, and used in programs at leading pharmaceutical, agricultural, and industrial research organisations. Our goal is to build the foundational models and molecular design systems that will transform how therapeutics are discovered and developed.

## About the Role

We are looking for a Small Molecule Computational Scientist to work at the intersection of computational chemistry, cheminformatics, and machine learning.

You will support both Boltz's internal research and external drug discovery programs, providing the computational chemistry, molecular data analysis, and scientific tooling needed to answer questions across both. Internally, you will work closely with our Research and ML teams to build better datasets, evaluate our models, understand their failure modes, and guide the development of our small-molecule modelling capabilities. Externally, you will work on collaborations with pharmaceutical and biotechnology partners, applying these capabilities to real drug discovery programs and helping partners prepare, analyse, and interpret their molecular and experimental data.

You will work across small-molecule structures, protein sequences and structures, protein–ligand complexes, binding measurements, screening data, and predicted molecular properties. You will develop methods for standardising and integrating these data, analysing large molecular collections, and constructing scientifically meaningful datasets for training and evaluating our models.

A core part of the role is exploratory computational science. You might investigate the chemical diversity of a screening library, cluster millions of generated compounds, analyse model performance across protein families or chemical series, identify leakage between training and evaluation datasets, or analyse the results of an external screening campaign to understand where our models are succeeding and failing.

The role combines scientific analysis, software development, and applied computational chemistry. You will be expected not only to run existing workflows, but to understand the chemistry and biology behind the data, develop the tooling needed to interrogate it, and turn complex analyses into conclusions that can guide both our research roadmap and real drug discovery decisions.

## About You

Essentials

- You have a PhD or equivalent experience in computational chemistry, cheminformatics, chemical biology, structural bioinformatics, or a closely related field.
- You are a strong programmer, particularly in Python, and are comfortable building your own scientific tooling rather than relying exclusively on existing software. You write clean, reusable code and have experience with tools such as RDKit for manipulating and analysing chemical structures.
- You have a deep understanding of small-molecule chemistry and can reason about molecular structures, chemical series, functional groups, stereochemistry, protonation and tautomeric states, scaffolds, and molecular similarity.
- You are comfortable working with protein sequence and structural data, including protein-ligand complexes, binding sites, residue mappings, protein constructs, sequence similarity, and structural similarity.
- You are highly proficient at analysing large molecular datasets. You have practical experience with molecular fingerprints, similarity search, clustering, scaffold analysis, dimensionality reduction, diversity selection, sampling, and chemical-space visualisation, and understand when different approaches are scientifically appropriate.
- You understand the fundamentals of experimental binding and screening data, including measurements such as KD, Ki, IC50 and EC50, and can reason about assay context, uncertainty, replicates, censoring, and comparability between measurements.
- Strong communication skills

## Nice to Have

- You have experience supporting real drug discovery programs, including virtual screening, hit discovery, hit validation, hit-to-lead, or lead optimisation.
- You have worked with large chemical libraries or model-generated molecular datasets, including clustering, filtering, diversity selection, compound prioritisation, and analysis of chemical-space coverage.
- You have experience with molecular machine learning, including affinity or property prediction, virtual screening, molecular representations, or generative molecular design.
- You have contributed to open-source scientific software.

## What We Offer

- Competitive compensation and equity in a public benefit company
- London-based, hybrid working
- Direct impact: the pipeline you own is the input the model and platform depend on, used by leading discovery teams
- A small, high-calibre team that publishes its science
- Learning budget, wellbeing support and generous holiday

## About Boltz

## Company Overview
- **One-liner**: Boltz builds foundational AI models and a platform for biomolecular modeling and design, enabling scientists to engineer proteins and small molecules for drug discovery.
- **Entity Type**: Private (Seed stage; raised $28M)
- **Headquarters**: London, United Kingdom (also has an office in Boston, Massachusetts, USA)
- **Founded**: 2025
- **Founders**: Not publicly available (the company originated from research at MIT)

## Core Business
- **Primary industry/industries**: Artificial intelligence for biology and chemistry; biotechnology research
- **Target customers**: B2B – pharmaceutical companies (including all top 20 pharma), biotech startups, academic labs, and individual scientists
- **Mission or purpose statement**: To advance the frontier of AI capabilities in biology through open science and make them universally accessible to every scientist working toward a healthier, more sustainable future. Boltz is a Public Benefit Corporation (PBC).

## Products & Services
- **Boltz-1 / Boltz-1x**: Open-source structure prediction models approaching AlphaFold3-level accuracy; commercially usable under a permissive license.
- **Boltz-2**: Frontier structure prediction model that pushes binding affinity prediction to unprecedented accuracy using large-scale supervision.
- **BoltzGen**: A protein design model and agent capable of generating binders to arbitrary targets, validated across diverse modalities, targets, and assays.
- **Boltz Lab**: A cloud platform (in beta) providing hosted compute, agentic workflows for small-molecule discovery and protein design, collaborative interfaces, and enterprise deployments (multi-tenant, single-tenant, or on-premise). SOC 2 Type 1 verified. Usage-based pricing with generous free tiers.

## Market Standing
- **Valuation/Market Cap**: Not disclosed
- **Key Metric**: $28M in total seed funding (1 prior round)
- **Notable Investors/Partners**: Amplify, a16z, Zetta (co-leads); angel investors include Clement Delangue (CEO of Hugging Face), Factorial Capital, Obvious Ventures. **Key partnership**: multi-year agreement with Pfizer to deploy Boltz Lab across the company and co-develop new foundation models.
- **Growth Signals**: 5M+ downloads, 100k+ scientists using the models, adoption by all top 20 pharma companies and thousands of biotechs. Rapidly expanding team (hiring research engineers, software engineers, product designers, protein engineers).

## Competitive Advantages
- **Open‑source foundation**: Permissively licensed models (Boltz-1, Boltz-1x) that have been validated by the community, lowering the barrier to entry and building trust.
- **Performance and cost**: Claims the lowest price per unit of any major provider in the space; optimized models reduce compute costs.
- **IP protection**: Customers own their outputs, data stays secure, and Boltz does not train on customer data. Offers on-premise deployment for sensitive work.
- **Public Benefit Corporation**: Mission‑aligned structure that explicitly avoids competing with customers (Boltz does not develop drugs itself).

## Strategic Focus
- **Three pillars**: Research (understand and reprogram biology from the bottom up), Product (put powerful AI into scientists’ hands via agentic workflows and eventually autonomous labs), Community (open science and broad accessibility).
- **Current priorities**: Expanding the Boltz Lab platform, fine‑tuning models on proprietary customer data, building agents for new modalities, and scaling enterprise partnerships.

## Why Work Here
- **Culture**: Mission‑driven, open‑science ethos with a strong emphasis on research excellence and product impact. The team is lean (~17 employees as of early 2026) and growing.
- **Remote/Hybrid**: Not explicitly stated; locations include London (HQ) and Boston. Likely flexible given the global team (employees in UK, US, Netherlands, Switzerland).
- **Notable perks**: Opportunity to work on frontier AI models used by 100k+ scientists; direct collaboration with top pharma; usage‑based pricing aligns with customer success; public‑benefit status ensures long‑term mission alignment.
- **Engineering culture**: Heavy focus on research engineering, software engineering, and product design. Looking for protein engineers with preclinical experience to shape the product roadmap.

## Sources
1. [boltz.bio](https://boltz.bio/)
2. [boltz.bio/manifesto](https://boltz.bio/manifesto)
3. [boltz.bio/launch](https://boltz.bio/launch)
4. [linkedin.com/company/boltz-bio](https://linkedin.com/company/boltz-bio)
5. [cbinsights.com/company/boltz](https://www.cbinsights.com/company/boltz)

## Other roles at Boltz

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- [Head of Commercial](https://feeny.ai/job/head-of-commercial-boltz-london-ve3f87293d6n) — London, United Kingdom
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