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An extremely fast Python package and project manager, written in Rust.
Non-uniform fast Fourier transform library of types 1,2,3 in dimensions 1,2,3
Release for Improved Denoising Diffusion Probabilistic Models
Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
Home for "How To Scale Your Model", a short blog-style textbook about scaling LLMs on TPUs
train and use graph-based ML models of potential energy surfaces
Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside …
cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…
Public development project of the LAMMPS MD software package
Latent Program Network (from the "Searching Latent Program Spaces" paper)
jharrymoore / openmm-ml
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations
Algorithms to analyze and predict molecular structures
Zero Shot Molecular Generation via Similarity Kernels
Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
analysis scripts for repex simulations
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Packmol - Initial configurations for molecular dynamics simulations
The fundamental package for scientific computing with Python.
FAIR Chemistry's library of machine learning methods for chemistry
Development repository for the Triton language and compiler
Python implementation of the multistate Bennett acceptance ratio (MBAR)
High-quality implementations of standard and SOTA methods on a variety of tasks.
Common utilities in JAX/Flax to use across research projects