Orbformer is a quantum Monte Carlo foundation model pretrained on thousands of molecular structures. It can be fine-tuned to yield accurate wavefunctions, including for multireference phenomena, with ...

I created a set of XYZ geometries for a variety of oligomers: https://github.com/ghutchis/oligomer-benchmarks/tree/main/xyz rigid acenes poly-ynes for linear bends PPE for aromatic and linear oligo...

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains ...

YouTube video by Microsoft Research

YouTube video by Microsoft Research

Develop and maintain tools, models and technologies for building, training, optimizing and scaling machine learning solutions. Architect, design, and implement scalable and robust solutions for machin...

Collaborate with internal and external parties on integrating our deep learning models in high performance DFT software frameworks, targeting both CPU and GPU-based frameworks Prepare and maintain ope...

Implement and maintain evaluation pipelines for exchange correlation functionals for materials using software packages like VASP, CP2K, QuantumEspresso, FHI-aims, PySCF, or similar Work cross-function...

Implement and maintain evaluation pipelines for exchange correlation functionals for materials using software packages like VASP, CP2K, QuantumEspresso, FHI-aims, PySCF, or similar Work cross-function...

Skala exchange-correlation functional. Contribute to microsoft/skala development by creating an account on GitHub.

The current administration in the US has, through various funding agencies such as the NSF and NIH, has recently suspended virtually all federal grants to my home university, UCLA (including my own p...

Pretrained model for molecular wavefunctions. Contribute to microsoft/oneqmc development by creating an account on GitHub.

YouTube video by Microsoft Research

Microsoft researchers achieved a breakthrough in the accuracy of DFT, a method for predicting the properties of molecules and materials, by using deep learning. This work can lead to better batteries,...