DeepPrinciple
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ReactBench
ReactBench PublicSource codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"
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lm-evaluation-harness
lm-evaluation-harness PublicForked from EleutherAI/lm-evaluation-harness
A framework for few-shot evaluation of language models.
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pysisyphus
pysisyphus PublicForked from bytedance/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Repositories
- pyGSM Public Forked from ZimmermanGroup/pyGSM
Thermal and photochemical reaction path optimization and discovery
deepprinciple/pyGSM’s past year of commit activity - pysisyphus Public Forked from bytedance/pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
deepprinciple/pysisyphus’s past year of commit activity - ReactBench Public
Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"
deepprinciple/ReactBench’s past year of commit activity - lm-evaluation-harness Public Forked from EleutherAI/lm-evaluation-harness
A framework for few-shot evaluation of language models.
deepprinciple/lm-evaluation-harness’s past year of commit activity - 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 products.
deepprinciple/react-ot’s past year of commit activity - HORM Public
deepprinciple/HORM’s past year of commit activity - llmeo Public
Source codes for paper "Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models"
deepprinciple/llmeo’s past year of commit activity
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