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BenchML is a machine-learning (ML) suite for rapid development and deployment of ML models. The library is geared towards physical/chemical datasets and prediction settings. It implements transforms and provides plugins for a variety of atomistic and molecular descriptors, data filtering and…
The main features of capoe/benchml are: Representation Engineering.
Projects with overlapping indexed features include: chemai-lab/molpipx — Differentiable version of Permutationally Invariant Polynomial (PIP) models in JAX and Rust. dilkins/tensoap — SA-GPR. drcassar/glasspy — GlassPy is a Python module for scientists working with glass materials. hachmannlab/chemml — ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and… metatensor/featomic — Featomic. cdk/cdk — CDK - The Chemical Development Kit.
Differentiable version of Permutationally Invariant Polynomial (PIP) models in JAX and Rust.
GlassPy is a Python module for scientists working with glass materials.
