
Contributed to the FAIR-Chem and facebookresearch/fairchem repositories by developing and refining deep learning models for molecular simulations and interatomic potential prediction. Delivered attention-based architectures such as EsCaIP and AllScAIP, enabling accurate energy, force, and stress predictions using PyTorch and graph neural networks. Enhanced experiment reproducibility and reliability through robust data logging and YAML-driven configuration management. Addressed critical bugs in metric calculations and logging, ensuring correct aggregation and stable evaluation across diverse setups. Work included implementing Python modules for model training and inference, integrating scientific computing practices, and maintaining compatibility with published research and prior codebases to support reproducible workflows.
April 2026 monthly summary for facebookresearch/fairchem: Delivered the AllScAIP attention-based interatomic potential model for molecular simulations, with YAML-driven configuration for model parameters and dataset handling, plus Python modules for model architecture and training setup. Extended the inference path to support max-atom padding via a new config. The work aligns with the published paper (arXiv:2603.06567) and includes tests ensuring compatibility with prior work (#1326). No critical bugs reported; continued emphasis on reproducibility and quality.
April 2026 monthly summary for facebookresearch/fairchem: Delivered the AllScAIP attention-based interatomic potential model for molecular simulations, with YAML-driven configuration for model parameters and dataset handling, plus Python modules for model architecture and training setup. Extended the inference path to support max-atom padding via a new config. The work aligns with the published paper (arXiv:2603.06567) and includes tests ensuring compatibility with prior work (#1326). No critical bugs reported; continued emphasis on reproducibility and quality.
February 2026 monthly summary focusing on metric correctness and reliability in FairChem. Fixed a broadcasting bug in per_atom_mae and per_atom_mse that previously produced incorrect 2-D outputs due to an unnecessary unsqueeze operation. This change ensures 1-D metric vectors are returned and accurately aggregated, improving the fidelity of energy-prediction error metrics and the trustworthiness of model evaluation.
February 2026 monthly summary focusing on metric correctness and reliability in FairChem. Fixed a broadcasting bug in per_atom_mae and per_atom_mse that previously produced incorrect 2-D outputs due to an unnecessary unsqueeze operation. This change ensures 1-D metric vectors are returned and accurately aggregated, improving the fidelity of energy-prediction error metrics and the trustworthiness of model evaluation.
Monthly summary for 2025-09 focusing on business value and technical achievements for FAIR-Chem/fairchem.
Monthly summary for 2025-09 focusing on business value and technical achievements for FAIR-Chem/fairchem.
March 2025 — FAIR-Chem/fairchem: Key reliability improvement in experiment logging. Implemented a TensorBoard logging robustness fix to ensure stable metric capture across diverse logger configurations. Specifically, the fix handles non-dictionary logger configurations and defaults to -1 for non-wandb loggers to prevent errors, enhancing overall logging stability during model evaluation.
March 2025 — FAIR-Chem/fairchem: Key reliability improvement in experiment logging. Implemented a TensorBoard logging robustness fix to ensure stable metric capture across diverse logger configurations. Specifically, the fix handles non-dictionary logger configurations and defaults to -1 for non-wandb loggers to prevent errors, enhancing overall logging stability during model evaluation.

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