AI/ML Engineer for Antimicrobial Drug Discovery

About Ersilia

We are a research non-profit organisation focused on delivering data science and AI tools for infectious disease drug discovery in the Global South. Ersilia has developed an array of methods and infrastructure to provide free and open source service to researchers working in resource-limited settings, mostly in Sub-Saharan Africa. We participate in international research consortia and projects such as AI2050 (Schmidt Sciences) or the Grand Challenges Africa Drug Discovery Accelerator. Ersilia’s current focus is to speed up drug discovery for diseases like malaria, tuberculosis, AMR or schistosomiasis.

Our impact In the last five years, Ersilia has built the

Ersilia Model Hub , the largest open source platform of AI/ML models for infectious disease drug discovery, published +17 research papers combining AI methodologies with malaria and tuberculosis drug discovery as well as large scale analysis in chemoproteomics and pharmacogenomics data. We have directly trained over 350 African scientists in the use of our tools and supported the launch of new data science units in three research centers in the continent. We are now expanding our research programs with a focus on new therapeutic modalities and neglected diseases.

What are we looking for?

A motivated research software engineer with AI/ML expertise. Background in chemoinformatics, drug discovery or structural biology is not required but will be a plus. You’ll be responsible for developing research projects in AI/ML for drug discovery including generative AI for chemistry. Following Ersilia’s open source mandate, all models and data from this project will be publicly available and deployed through a unified framework, designed to serve researchers globally, especially those with limited access to advanced computational resources. The researcher will join Ersilia’s core team and will be supervised by Dr. Miquel Duran-Frigola, Ersilia’s co-founder and Science & Technology Director.

Requirements MSc degree in a relevant field (AI/ML, computational biology, cheminformatics, bioinformatics, or related areas) Strong programming skills (Python required) and experience with AI/ML frameworks. Experience working with large datasets. Passion for open-source science and solving global health challenges. Excellent command of the English language and good writing skills.

Nice to have Familiarity with generative models or computational drug discovery is highly desirable. PhD in a relevant field (AI/ML, computational biology, cheminformatics, bioinformatics, or related areas) Experience working with chemistry and biology data

Key responsibilities Implement ultra-large scale antibiotic drug discovery screening methodologies with a focus on new chemical classes and mechanisms of action. Develop and deploy AI/ML models for compound bioactivity prediction. Set up microbial target prioritization pipelines using LLMs and knowledge graphs. Apply generative modeling techniques to design new antimicrobial compounds. Contribute to the maintenance of Ersilia’s software infrastructure. Contribute to scientific papers documenting the research Collaborate with Ersilia’s network, engaging in events such as conferences and training workshops.

What do we offer?

An opportunity to work in a unique environment with academic orientation and startup mentality. A flexible framework for self-development and contribution to science and technology development for underserved communities. A collaborative environment with a dynamic team situated at our offices in Norrsken, Barcelona. Competitive salary in range with EU-funded programs. The possibility to participate in like-minded networks on Tech and AI for Good.  Location Offices at Norrsken House, Barcelona, a tech hub for social impact. This offer is for an in-person role with flexible office policy (3-days/week)