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Official implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…

Python 835 101 Updated Jan 22, 2025

This is the development home of the workflow management system Snakemake. For general information, see

HTML 2,359 562 Updated Jan 22, 2025

A new kind of Progress Bar, with real-time throughput, ETA, and very cool animations!

Python 5,660 210 Updated Oct 26, 2024

A molecular simulation package integrating MLFFs in MOFs for DAC

Python 24 3 Updated Jan 3, 2025

Library for Crystal Symmetry in Rust

Rust 36 1 Updated Jan 21, 2025

Compute neighbor lists for atomistic systems

Python 34 2 Updated Nov 29, 2024

Self-describing sparse tensor data format for atomistic machine learning and beyond

Python 58 19 Updated Jan 22, 2025
Python 113 26 Updated Sep 11, 2024

Accurate Neural Network Potential on PyTorch

Python 482 132 Updated Oct 29, 2024

A Library for Advanced Deep Time Series Models.

Python 7,785 1,242 Updated Jan 10, 2025

GRACE models and gracemaker (as implemented in TensorPotential package)

Python 27 3 Updated Dec 13, 2024

⚛ download and manipulate atomistic datasets

Python 39 3 Updated Dec 16, 2024

train and use graph-based ML models of potential energy surfaces

Python 66 3 Updated Jan 22, 2025

A Python software package for saddle point optimization and minimization of atomic systems.

Python 84 24 Updated Oct 15, 2024

Particle-mesh based calculations of long-range interactions in PyTorch

Python 30 2 Updated Jan 22, 2025

A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework

Python 8 2 Updated Dec 25, 2024

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 …

Python 66 6 Updated Jan 21, 2025

MatterSim: A deep learning atomistic model across elements, temperatures and pressures.

Jupyter Notebook 289 29 Updated Jan 22, 2025

A Python library and command line interface for automated free energy calculations

Python 74 21 Updated Dec 10, 2024

Python module for quantum chemistry

Python 1,280 595 Updated Jan 16, 2025

DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing w…

Python 54 8 Updated Dec 19, 2024

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Python 5,683 1,733 Updated Jan 22, 2025

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…

Python 163 8 Updated Jan 22, 2025

SO3krates and Universal Pairwise Force Field for Molecular Simulation

Python 73 4 Updated Oct 30, 2024

Heat-conductivity benchmark test for foundational machine-learning potentials

Python 16 3 Updated Jan 15, 2025

[ICLR'24 spotlight] An open platform for training, serving, and evaluating large language model for tool learning.

Python 4,857 428 Updated Nov 18, 2024

Evidently is ​​an open-source ML and LLM observability framework. Evaluate, test, and monitor any AI-powered system or data pipeline. From tabular data to Gen AI. 100+ metrics.

Jupyter Notebook 5,630 623 Updated Jan 23, 2025

Animation engine for explanatory math videos

Python 74,271 6,483 Updated Jan 8, 2025

E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.

Python 98 5 Updated Nov 11, 2024

Differentiable SDE solvers with GPU support and efficient sensitivity analysis.

Python 1,598 204 Updated Dec 30, 2024
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