catalyst-design

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atomicarchitects / equiformer_v2

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

machine-learning deep-learning molecular-dynamics pytorch computational-chemistry computational-physics drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design equiformer

Updated Apr 10, 2026
Python

atomicarchitects / equiformer

Star 289

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

machine-learning deep-learning molecular-dynamics pytorch computational-chemistry drug-discovery materials-science force-fields geometric-deep-learning graph-neural-networks interatomic-potentials ai-for-science e3nn equivariant-neural-networks equivariant-graph-neural-network catalyst-design equiformer

Updated Feb 11, 2025
Python

atomicarchitects / equiformer_v3

Star 119

EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

machine-learning deep-learning molecular-dynamics pytorch drug-discovery force-field materials-science geometric-deep-learning e3nn machine-learning-interatomic-potential equivariant-neural-networks equivariant-graph-neural-network material-discovery catalyst-design mlip equiformer

Updated Apr 17, 2026
Python

ANDYPENG09 / catalyst-design-skill

Star 2

Bilingual catalyst design guidance skill for AI agents (Claude Code / OpenClaw / Hermes / Cursor / WorkBuddy). 催化剂设计指导技能

chemistry skill oer hermes materials-science catalyst orr her electrocatalysis catalyst-design claude-code pemwe agent-skill ai-skill openclaw

Updated Aug 8, 2026

mghourchian86-creator / equiformer_v3

Star 2

Implement SE(3)-equivariant graph attention transformers for efficient and expressive molecular modeling in PyTorch.

machine-learning deep-learning molecular-dynamics pytorch drug-discovery materials-science geometric-deep-learning e3nn machine-learning-interatomic-potential equivariant-neural-networks equivariant-graph-neural-network material-discovery catalyst-design mlip equiformer

Updated Sep 8, 2026

sedaoturak / OC22_adsorption_energy

Star 1

Notebook for calculating adsorption energy from the total energies in OC22 dataset.

ocp catalysts adsorption-energy catalyst-design open-catalyst-project

Updated Feb 5, 2026
Jupyter Notebook

licheng-xu-echo / MolWeaver

Star 1

This is repository for "Controllable molecular graph generation from natural-language chemical constraints"

molecular-generation large-language-models generative-ai catalyst-design

Updated Aug 20, 2026
Python

EMIT-Lab / BGMM-GP-CatassemblyTriad

Star 0

Machine learning (BGMM/GP) code for the Catassembly Triad framework in JACS. Validates catalyst efficacy prediction via triad descriptors (attachability, controllability, detachability).

machine-learning chemistry computational-chemistry bayesian-inference gaussian-mixture gaussian-process jacs catalyst-design supramolecular-chemistry enantioselectivity

Updated Dec 27, 2025
Python

Nkoizumi / inverse-material-design

Star 0

Inverse catalyst design with GP surrogates and multi-objective BO. Validated on published propane-dehydrogenation data: recovers Ga-Mo top-yield and Mg-modified low-deactivation families.

materials-informatics gradio gaussian-processes bayesian-optimization gpytorch botorch matminer inverse-design catalyst-design propane-dehydrogenation

Updated Aug 8, 2026
Python

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