Gonzales, Carmelo

8 publications

ICLRW 2025 Evaluating Universal Interatomic Potentials for Molecular Dynamics of Real-World Minerals Sajid Mannan, Carmelo Gonzales, Vaibhav Bihani, Kin Long Kelvin Lee, Nitya Nand Gosvami, Santiago Miret, N M Anoop Krishnan

NeurIPSW 2024 Benchmarking of Universal Machine Learning Interatomic Potentials for Structural Relaxation Carmelo Gonzales, Eric Fuemmeler, Ellad B. Tadmor, Stefano Martiniani, Santiago Miret

NeurIPSW 2024 Evaluating Chemistry Prompts for Large-Language Model Fine-Tuning Carmelo Gonzales, Michael Martin Pieler, Kevin Maik Jablonka, Santiago Miret

NeurIPSW 2023 Data Efficient Training for Materials Property Prediction Using Active Learning Querying Carmelo Gonzales, Kin Long Kelvin Lee, Bin Mu, Mikhail Galkin, Santiago Miret

NeurIPSW 2023 MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings, Mikhail Galkin, Santiago Miret

TMLR 2023 The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings

NeurIPSW 2022 Hyperparameter Optimization of Graph Neural Networks for the OpenCatalyst Dataset: A Case Study Carmelo Gonzales, Eric Hans Lee, Kin Long Kelvin Lee, Joyce Tang, Santiago Miret

NeurIPSW 2022 Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Krzysztof Sadowski