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/byted-pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Repositories
- pysisyphus Public Forked from bytedance/byted-pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
- harbor Public archive Forked from harbor-framework/harbor
Archived patch fork of harbor-framework/harbor (Praxis Terminus-2 changes, now in deepprinciple/praxis-bench). Not intended for upstream merging.
- 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.
- pyGSM Public Forked from ZimmermanGroup/pyGSM
Thermal and photochemical reaction path optimization and discovery
- lmp-work Public
- DFT-redox Public
This work involves calculating solvation free energies and redox potentials using DFT methods.
- ReactBench Public
Source codes for paper "Harnessing Machine Learning to Enhance Transition State Search with Interatomic Potentials and Generative Models"
- lm-evaluation-harness Public Forked from EleutherAI/lm-evaluation-harness
A framework for few-shot evaluation of language models.
- HORM Public
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