Computational Chemist & AI Engineer

Skills Alliance; Greater London; On-site; GBP 38,000 - 50,000; Full time

Job summary

A leading company in scientific innovation seeks an AI Scientist specializing in computational chemistry and machine learning. The role involves developing transformative tools for drug discovery, collaborating with multidisciplinary teams, and applying cutting-edge AI algorithms. Ideal candidates will have advanced programming skills and a strong background in scientific research.

Qualifications

• MSc or PhD in Computational Chemistry or related fields required.
• Advanced programming skills, especially in Python.
• Demonstrated impact in scientific or technical projects.

Responsibilities

• Build and maintain relationships with external partners for AI projects.
• Design and implement AI algorithms for drug discovery.
• Own the full development lifecycle from planning to deployment.

Skills

Python

Communication

Collaboration

Education

MSc or PhD in Computational Chemistry

MSc or PhD in Cheminformatics

MSc or PhD in Quantum Mechanics

MSc or PhD in AI for scientific discovery

Tools

C/C++

Java

RDKit

OpenEye

PSI4

Orca

Gaussian

Apache Spark

Hadoop

AWS

GCP

Azure

scikit-learn

TensorFlow

PyTorch

Job description

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Artificial Intelligence, Computational Sciences & Engineering Staffing (US, UK & EU) at Skills Alliance

AI Scientist – Computational Chemistry & Machine Learning

A technology-driven company at the forefront of scientific innovation is seeking an AI Scientist with expertise in computational chemistry and applied machine learning to help develop transformative tools for drug discovery and partner success.

Key Responsibilities

• Build and maintain strong relationships with external partners, delivering high-impact, transformational AI projects.
• Collaborate with multidisciplinary teams—including data scientists, software engineers, and product teams—to integrate emerging technologies into real-world solutions.
• Design and implement cutting-edge AI algorithms, ensuring their integration into robust, production-grade platforms that enhance research efficiency.
• Translate scientific and business goals into scalable and maintainable software solutions.
• Own the full development lifecycle, from requirements gathering through to planning, coding, testing, and deployment.
• Stay current on advancements in computational science and AI, applying relevant innovations to project work.

Core Qualifications

• MSc or PhD in Computational Chemistry, Cheminformatics, Quantum Mechanics, or AI for scientific discovery.
• Demonstrated impact in previous scientific or technical projects, ideally within the life sciences or drug discovery space.
• Advanced programming skills, especially in Python; experience in other languages (e.g., C/C++, Java) is a plus.
• Strong communicator, able to clearly articulate scientific ideas to diverse technical and non-technical audiences.
• Collaborative, growth-oriented mindset with a passion for rapidly translating novel research into real-world applications.

Preferred Experience

Expertise in one or more of the following areas:

• Artificial Intelligence: Experience with GNNs, transformers, generative models, Gaussian processes, or reinforcement learning.
• Cheminformatics: Familiarity with chemical data formats, reaction prediction, and tools such as RDKit or OpenEye.
• Quantum Mechanics: Practical use of QM methods for synthesis prediction using tools like PSI4, Orca, or Gaussian.
• Big Data: Experience curating and processing data from diverse sources; exposure to Apache Spark or Hadoop is beneficial.
• Cloud Platforms: Proficiency with AWS, GCP, or Azure.
• ML Frameworks: Hands-on with scikit-learn, TensorFlow, PyTorch, or related libraries.

Seniority level

• Seniority level

  Mid-Senior level

Employment type

• Employment type

  Full-time

Job function

• Job function

  Research and Science

• Industries

  Biotechnology Research and Pharmaceutical Manufacturing

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