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Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning

Python 195 30 Updated Feb 24, 2025

深度学习经典、新论文逐段精读

29,167 2,578 Updated Nov 17, 2024

Official implementation of Diffusion Graph Networks (DGNs)

Python 22 2 Updated Feb 12, 2025

This repository contains a collection of resources and papers on GNN Models on Crystal Solid State Materials

85 11 Updated Jan 21, 2025

GRACE models and gracemaker (as implemented in TensorPotential package)

Python 41 3 Updated Feb 7, 2025
Python 136 8 Updated Mar 2, 2024

Code for the paper https://arxiv.org/abs/2402.04997

Python 68 2 Updated Feb 8, 2024

[ICLR 2025] Rectified Diffusion: Straightness Is Not Your Need

Python 188 6 Updated Dec 11, 2024

Evaluation of universal machine learning force-fields https://arxiv.org/abs/2412.10516

Python 30 3 Updated Feb 6, 2025

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 1,168 157 Updated Feb 24, 2025

A PyTorch library for implementing flow matching algorithms, featuring continuous and discrete flow matching implementations. It includes practical examples for both text and image modalities.

Python 2,020 96 Updated Jan 2, 2025
Python 9 1 Updated Feb 14, 2025
Python 3 Updated Feb 14, 2025

Official implementation of Constrained Synthesis with Projected Diffusion Models (NeurIPS 2024)

Python 5 Updated Dec 12, 2024

EquiTriton is a project that seeks to implement high-performance kernels for commonly used building blocks in equivariant neural networks, enabling compute efficient training and inference.

Python 55 5 Updated Feb 24, 2025

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

Jupyter Notebook 332 32 Updated Feb 24, 2025

More relighting!

Python 7,587 464 Updated Feb 20, 2025

Code for TFG: Unified Training-Free Guidance for Diffusion Models

Python 47 4 Updated Jan 17, 2025

Structural Constraint Integration in Generative Model for Discovery of Quantum Material Candidates

Python 4 1 Updated Feb 20, 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 187 8 Updated Feb 19, 2025
Python 18 3 Updated Nov 2, 2024

Official repository for the Boltz-1 biomolecular interaction model

Python 1,595 213 Updated Feb 24, 2025

A programming framework for agentic AI 🤖 PyPi: autogen-agentchat Discord: https://aka.ms/autogen-discord Office Hour: https://aka.ms/autogen-officehour

Python 40,128 5,928 Updated Feb 24, 2025

AI-powered ab initio biomolecular dynamics simulation

Python 464 58 Updated Feb 18, 2025

Numerical integration in arbitrary dimensions on the GPU using PyTorch / TF / JAX

Python 198 41 Updated Nov 25, 2024

Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons

Python 15 2 Updated Oct 30, 2024

The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"

Python 49 2 Updated Jan 27, 2025

Foundation Model for Materials - FM4M

Python 159 17 Updated Jan 28, 2025

Differentiable, Hardware Accelerated, Molecular Dynamics

Jupyter Notebook 1,227 206 Updated Nov 26, 2024

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Python 251 34 Updated Feb 11, 2025
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