Who we are 👩‍💻 👨‍💻

The average cost of developing a new drug is over $1 billion. A crucial aspect that impedes such research is the unpredictability of chemistry - it takes lots of human effort to figure out how to make a potential drug candidate.

Our mission at Molecule.one is to solve the unpredictability of chemistry by leveraging AI. We believe that by combining our state-of-the-art machine learning models with public and proprietary chemistry data, we can ultimately develop an AI Chemist - an AI agent that can autonomously complete tasks done by a chemist.

We have developed the first commercially available chemical synthesis planning software entirely based on deep learning models. We were also the first start-up from Central and Eastern Europe to debut on the TechCrunch Disrupt SF stage in 2019. In 2021, we have closed a funding round of 4.6M USD supported by top US & European investors.

In August 2023, we announced our strategic collaboration with CAS - the owner of the world’s largest database of chemical reactions - to develop the world’s best platform for Synthetic Accessibility Scoring, which allows evaluating how hard it would be to make a molecule in the lab and significantly reduce the number of required experiments.

We run our own HTE (High-Throughput Experimentation) chemistry laboratory, which allows us to perform and analyze chemical reactions with cutting-edge throughput, providing customized data to improve our AI models.

Thanks to the above developments, we have access (in-licensed and growing self-generated) to the most comprehensive organic reaction dataset, and there are many exciting opportunities to build AI solutions on top of it.

We are a cross-domain team of people from different backgrounds, such as organic chemistry, software development, and machine learning. Currently, we have more than 25 people on board and counting! 💪 See the bottom of this page for more details on our core values.

Job description

Type: Full-time

We are seeking a talented and motivated Cheminformatician to join our team. This role will focus on the intersection of computational chemistry and experimental data analysis, helping us derive meaningful insights from chemical datasets.

Key Responsibilities

• Develop and apply cheminformatics tools to analyze and interpret chemical data.
• Process and visualize large datasets (e.g., HPLC, LC-MS) using Python.
• Collaborate with chemists to integrate computational insights into experimental workflows.
• Build and maintain scripts and pipelines for structure-based data processing and predictive modeling.

Required Qualifications

• Python expertise, including experience with the following libraries:
  • numpy, pandas, scipy, matplotlib, rdkit
• Experience with Git for version control.
• Strong understanding of cheminformatics, molecular representations (e.g., SMILES, InChI), and chemical structure manipulation.
• Hands-on experience with experimental chemistry, preferably in reaction analysis or purification techniques (e.g., HPLC, LC-MS).
• Ability to process and interpret chromatographic and spectral data.

Preferred Qualifications

• Experience with machine learning or statistical modeling for chemical data.
• Strong communication and teamwork skills.
• Knowledge of reaction informatics and retrosynthetic analysis is a plus.

Why Join Us?

• Work at the cutting edge of experimental and computational chemistry.
• Collaborative environment with opportunities to contribute to groundbreaking projects.
• Competitive compensation and benefits.

What we offer 🎉

• 14 000-17 000 PLN (employment contract gross salary or B2B contract) 💵

• 🕒 Full-time position with immediate start date.

• Decisive influence over the direction the company will take over the years to come. 🎯

• Equity package — you will co-own Molecule.one. 📈

• All the equipment you need. 💻

• The chance to work with a team transforming the way drugs are discovered.

• Work location: Hybrid

  • we have office in Warsaw (HQ) and Cracow
  • one day from office for people located in Warsaw or Cracow. the policy is subject to change

<aside> 💡 Interested? Please reach out to us via email: [email protected] by 21/03/2025. We can't wait to meet you and talk all about the great things we can achieve together! Please do not forget to add to your resume the following clause: I agree to the processing of personal data provided in this document for realizing the recruitment process pursuant to the Personal Data Protection Act of 10 May 2018 (Journal of Laws 2018, item 1000) and in agreement with Regulation (EU) 2016/679 of the European Parliament and of the Council of 27 April 2016 on the protection of natural persons with regard to the processing of personal data and on the free movement of such data, and repealing Directive 95/46/EC (General Data Protection Regulation).

</aside>

The hiring process at Molecule.one ☕

0. CV Screening

As the first part of the process, we ask you to send us your CV. After examining your CV, we will invite you to the first interview.

1. Introduction

You will have a general chat with Bartosz and Paulina, lasting 45 minutes. We will discuss your interests and motivation, and you will have an opportunity to ask questions about the company and the position you are applying for.

2. Recruitment task

At this stage, we would like you to complete a practical skills assessment task. You have 2 weeks to complete and submit your solution.

3. Interview with Board members

The final stage of recruitment consists of an interview with Piotr and Staszek to review your task and evaluate cultural fit, focusing on values and motivation.

You may expect our final decision within two weeks.

<aside> ✨ Interested? Please reach out to us via email: [email protected] We can't wait to meet you and talk all about the great things we can achieve together!

</aside>