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UC Berkeley, Lawrence Berkeley National Laboratory
- Berkeley
- https://chiang-yuan.github.io
- https://orcid.org/0000-0002-4017-7084
- https://scholar.google.com/citations?user=kZ2LfBoAAAAJ
- @cyrusyc_tw
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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…
This is the development home of the workflow management system Snakemake. For general information, see
A new kind of Progress Bar, with real-time throughput, ETA, and very cool animations!
A molecular simulation package integrating MLFFs in MOFs for DAC
Self-describing sparse tensor data format for atomistic machine learning and beyond
A Library for Advanced Deep Time Series Models.
GRACE models and gracemaker (as implemented in TensorPotential package)
⚛ download and manipulate atomistic datasets
train and use graph-based ML models of potential energy surfaces
A Python software package for saddle point optimization and minimization of atomic systems.
Particle-mesh based calculations of long-range interactions in PyTorch
A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
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 …
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
A Python library and command line interface for automated free energy calculations
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…
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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…
SO3krates and Universal Pairwise Force Field for Molecular Simulation
Heat-conductivity benchmark test for foundational machine-learning potentials
[ICLR'24 spotlight] An open platform for training, serving, and evaluating large language model for tool learning.
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.
E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
Differentiable SDE solvers with GPU support and efficient sensitivity analysis.