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  • MIT
  • Cambridge, MA

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eltonpan/README.md

Hi 👋 I'm Elton Pan, a PhD student at MIT working on ML for materials science and chemistry

Ongoing/completed projects

  1. Generative models (guided diffusion models) for materials synthesis planning using molecular and crystalline materials datasets (NeurIPS AI for Materials (Oral Spotlight) paper, 2024 | Code in progress)

  1. Precursor recommendation for inorganic materials (Paper | Code in progress)

  1. Synthesis condition prediction for inorganic materials (Chemistry of Materials paper, 2023 | Code)

  1. Model explainability/interpretability (Aggregated SHAP) for materials synthesis (ACS Central Science paper, 2024 | Code)

  1. Reinforcement learning (deep Q-learning, policy gradient) for inverse design of inorganic materials (NeurIPS AI for Materials paper, 2022 | npj Computational Materials paper, 2024 | Code)

  1. Reaction Graph Networks for modeling precursor-target interactions to predict materials synthesis routes (NeurIPS AI for Materials paper, 2024 | Code in progress)

  1. Materials representation learning (multi-task transformer pretraining) for inorganic materials property/synthesis prediction (NeurIPS AI for Materials paper, 2023 | Code in progress)

  1. Natural language processing (automated few-shot learning) for scientific data extraction (Work in progress)

  2. Constrained RL for process optimization (Computers & Chemical Engineering paper, 2021 | Code)

  1. Bayesian optimization for chemistry/materials (Code for AC BO Hackathon)

Useful links:

Google scholar: Google scholar

Email: eltonpan@mit.edu

Linkedin: Linkedin

Pinned Loading

  1. zeosyn_dataset zeosyn_dataset Public

    ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)

    Jupyter Notebook 23

  2. RL_materials_generation RL_materials_generation Public

    Code for Paper: Deep Reinforcement Learning for Inverse Inorganic Materials Design

    Jupyter Notebook 6

  3. constrained_RL_process_optimization constrained_RL_process_optimization Public

    Code for Paper: Constrained Model-free Reinforcement Learning for Process Optimization

    Jupyter Notebook 3

  4. bayes-warmup bayes-warmup Public

    AC BO Hackathon Team bayes-warmup

    Python 2