Flux.jl

Numerical differential equation solving in JAX

Machine learning toolkit for many-body quantum systems, implementing neural quantum states, variational Monte Carlo, and tensor network algorithms to solve ground-state and dynamical problems in condensed matter physics and quantum chemistry (EPFL & collaborators, Nature Physics 2019/2022+, 670+ stars)

SDK & library for AI-driven scientific computing applications

ChemML is a machine learning and informatics program suite for the analysis, mining, and modeling of chemical and materials data. (based on Tensorflow)

Foundation model for tabular data that predicts on unseen real-world tables in a single forward pass, achieving accurate small-data classification and regression without task-specific training; widely applicable to scientific datasets with limited samples (7.4K+ stars, 2022-2026)

Deep learning library for Chemistry based on Tensorflow