WDSS: Chemical Property Prediction Project

Chemical Property Prediction with GNNs Project

  • WDSS
  • Coventry, UK (Remote)
  • Temporary

Take part in this Summer Research Project ran by WDSS, building essential team-working experience and supercharging your CV with real-world experience. More details about the Summer Research Projects scheme can be found on our info website.

The final product will be published on WDSS's research blog.

Difficulty: ★ ★ ★ ★ ☆

Project Overview

Graph neural networks (GNNs) gain rising popularity and have demonstrated ground-breaking performances on many deep learning tasks in recent years. They belong to a category of neural networks that operate naturally on data structured as graphs and are able to capture multiple dependencies in the data. We may think of chemical molecules as a sort of complex graph. The aim of this project is to try to utilise the advantages of GNNs to predict basic chemical properties such as solubility or acidity.


  • Train a Graph Neural Network to predict basic properties of certain chemical compounds such as solubility, acidity, or melting point

Role Responsibilities

  • Provide insight into the structure of molecules and how they relate to the properties of certain chemical compounds
  • Help with data collection and labelling
  • Propose characteristics of a one-hit wonder
  • Contribute to the relevant sections of the final write-up
Data Engineer
  • Perform data collection and data cleaning
  • Help with the design of the GNN
  • Contribute to the relevant sections of the final write-up
Deep Learning Specialist
  • Build and optimise the GNN based model for chemical property predictions
  • Try to interpret the results
  • Contribute to the relevant sections of the final write-up

Candidate Attributes

  • A passion for the project and, preferably, interdisciplinary data science in general
  • Self-starting attitude with willingness to research and problem-solve independently
  • Ability to work well in a team and clearly communicate your ideas
  • Strong time-management and organisational skills.
  • The role of Data Engineer and Deep Learning Specialist requires intermediate Python skills, familiarity with Machine Learning/Neural Networks, previous project experience

How to Apply

  • Use the application button on this page to fill in the form where you should attach your CV and any other sources you think are relevant for the role (e.g. GitHub profile for a coding role) as well as answering two further questions in which you should demonstrate your motivation and suitbility for the project.
  • Results to be announced by the end of term 3 (Saturday 3 July 2021)
  • You can apply for more than one project

Job Overview

  • Location : Coventry, UK (Remote)
  • Start date : 05 July 2021
  • Application start : 15 May 2021
  • Application end : 25 June 2021

You can find the full application details in the job listing.

About WDSS

WDSS is a student-led society focused on spreading the word of interdisiplinary data science through talks, networking, teaching, and research.