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catalyst design

2 papers

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Co-occurring keywords · papers mentioning both

energy prediction (1) force prediction (1) atom representation (1) materials property prediction (1) graph neural network (1) large language model (1) scientific reasoning (1) chain-of-thought prompting (1) combinatorial search (1) monte carlo tree search (1)

Papers

PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design JMLR 2024 Monte Carlo Thought Search: Large Language Model Querying for Complex Scientific Reasoning in Catalyst Design EMNLP 2023