Skip to content
@deepprinciple

DeepPrinciple

Unlocking new chemical reactions and materials with generative AI

Popular repositories Loading

  1. react-ot react-ot Public

    React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate deterministic transition state structures from reactants and…

    Jupyter Notebook 34 10

  2. ReactBench ReactBench Public

    Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"

    Python 18 3

  3. llmeo llmeo Public

    Source codes for paper "Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models"

    Python 11 4

  4. lm-evaluation-harness lm-evaluation-harness Public

    Forked from EleutherAI/lm-evaluation-harness

    A framework for few-shot evaluation of language models.

    Python 10 6

  5. pysisyphus pysisyphus Public

    Forked from bytedance/pysisyphus

    Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

    Python 6 3

  6. HORM HORM Public

    Python 5 1

Repositories

Showing 7 of 7 repositories

People

This organization has no public members. You must be a member to see who’s a part of this organization.

Top languages

Loading…

Most used topics

Loading…