College Intern - Computational Chemistry & AI/ML

About the role

Applied Materials, a global leader in materials science and engineering solutions for semiconductors and advanced displays, is offering a full-time college internship in Singapore. The trainee works on computational chemistry and machine learning projects that combine theoretical chemistry with data-driven modelling.

Key responsibilities

• Use computational tools to study reaction pathways, molecular behaviour and catalytic mechanisms, benchmarking ML methods and DFT to analyse organic and organometallic molecules.
• Help build and run simulations, evaluate reaction intermediates, transition states and microkinetic behaviour, prepare input files, run calculations, analyse output and document results.
• Discuss modelling outcomes with chemists to interpret mechanistic insights.
• Build, organise and curate chemical datasets for modelling.
• Develop ML models (regression, classification, neural networks) to predict physicochemical properties, perform Python-based data cleaning, feature engineering, training and evaluation.
• Work with chemists to turn modelling results into design insights and contribute to ML-driven screening tools.

Required profile

• Background in chemistry, chemical engineering, materials science or a related field.
• Basic understanding of computational chemistry or quantum chemistry concepts.
• Interest in combining theoretical chemistry with machine learning approaches.
• Good analytical thinking and attention to detail.

Required skills

• Experience with Python, data analysis libraries (NumPy, pandas, scikit-learn) or ML frameworks is an advantage.