Microsoft Research Blog

Breaking bonds, breaking ground: Advancing the accuracy of computational chemistry with deep learning 

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, green fertilizers, precision drug discovery, and more.

Recent Posts

  1. Research Focus: May 07, 2025

    Research Focus: Week of May 7, 2025 

    May 7, 2025

    In this issue: New research on compound AI systems and causal verification of the Confidential Consortium Framework; release of Phi-4-reasoning; enriching tabular data with semantic structure, and more.

  2. Research Focus: April 23, 2025

    Research Focus: Week of April 21, 2025 

    April 23, 2025

    In this issue: our CHI 2025 & ICLR 2025 contributions, plus research on causal reasoning & LLMs; countering LLM jailbreak attacks; and how people use AI vs. AI-alone. Also, SVP of Microsoft Health Jim Weinstein talks rural healthcare innovation.

  3. A digital illustration of a person with a contemplative expression, resting their chin on their hand. The top of the person's head is open, revealing a white bird standing inside. The seagull is holding a worm in its beak, feeding the baby birds. The background is blue, and the words "TOOLS FOR THOUGHT" are written across the image in white letters.

    The Future of AI in Knowledge Work: Tools for Thought at CHI 2025 

    April 18, 2025

    Join us at CHI 2025 to explore how AI systems can be used as Tools for Thought as we reimage AI’s role in human thinking. Learn about new research, prototypes, and a workshop on designing AI that supports critical thinking, decision-making, and creativity.

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