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ai-for-science

Here are 28 public repositories matching this topic...

SciML / SciMLBenchmarks.jl

Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R

python benchmark ai julia matlab pytorch ode partial-differential-equations differential-equations differentialequations sde pde dae jax neural-ode scientific-machine-learning nerual-differential-equations sciml ai-for-science

Updated Nov 16, 2024
MATLAB

zjunlp / Mol-Instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

science natural-language-processing resource instructions molecule dataset protein generation llama datasets biomedical instruction instruction-following large-language-models ai-for-science mol-instruction iclr2024

Updated Oct 28, 2024
Python

guanjq / targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

drug-design diffusion-models iclr2023 ai-for-science equivariant-networks

Updated Jan 10, 2024
Python

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

Updated Jul 31, 2024
Python

atomicarchitects / equiformer

[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

Updated Jul 27, 2024
Python

jaychempan / Awesome-LWMs

🌍 A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)

weather oceanography meteorology ocean-modelling weather-forecast nowcasting ai-for-earth atmosphere-model ai-for-science foundation-model large-weather-models

Updated Nov 7, 2024

black-yt / WeatherGFT

[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling

weather physics prediction pde ai-for-earth neurips ai-for-science neurips-2024

Updated Oct 12, 2024
Python

blazerye / DrugAssist

DrugAssist: A Large Language Model for Molecule Optimization

drug-discovery molecule-generation large-language-models ai-for-science instruction-tuning molecule-optimization instruction-datasets

Updated Oct 28, 2024
Python

deepmodeling / AI4Science101

AI for Science

Updated Apr 11, 2024
Python

alibaba / graph-gpt

Graph Learning with Generative Pretrained Transformers

ai graph gpt molecular-modeling ogb graphlearning ai-for-science

Updated Oct 13, 2024
Python

NERSC / sc23-dl-tutorial

SC23 Deep Learning at Scale Tutorial Material

deep-learning data-parallelism model-parallelism vision-transformers ai-for-science

Updated Sep 16, 2024
Python

Neural-Litho / Neural-Lithography

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

design computer-vision artificial-intelligence manufacturing computational-imaging sim2real digital-twin real2sim digital-manufacturing ai-for-science world-model physics-informed-machine-learning lithograhy

Updated Oct 22, 2024
Python

sherrylixuecheng / awesome-ai4chem

Awesome AI for chemistry papers

machine-learning reinforcement-learning deep-learning neural-network chemistry ai-for-science

Updated May 20, 2023

chemgymrl / chemgymrl

machine-learning reinforcement-learning material-design artificial-intelligence computational-chemistry ai-for-science

Updated Feb 28, 2024
Jupyter Notebook

Mengqi97 / chinese-medical-dataset

[updating] Chinese Medical Dataset 致力于详细整理所有现有中文医学数据集，包括详细的数据汇总、数据示例、下载链接等。

ai-for-science chinese-medical-dataset

Updated Aug 6, 2024

black-yt / ExtremeCast

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

weather prediction diffusion-model ai-for-earth extreme-weather ai-for-science

Updated Aug 16, 2024
Python

Curtis-Wu / Equivariant-Graph-Transformer

A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.

deep-neural-networks transformers geometric-deep-learning graph-neural-networks ai-for-science

Updated Dec 9, 2023
Jupyter Notebook

wanjiaZhao1203 / TREAT

[NeurIPS 2024] Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling

symmetry graph-neural-networks physics-informed-neural-networks ai-for-science dynamic-modeling

Updated Oct 16, 2024
Python

GCaptainNemo / Electronegativity-Under-Pressure

This repo provides code and data to reproduce the results in the paper for "Electron Transfer Rules of Minerals under Pressure informed by Machine Learning".

deep-neural-networks symbolic-regression ai-for-science

Updated Apr 1, 2023
Python

MoleculeAI / TAGMol

TAGMol: Target-Aware Gradient-guided Molecule Generation

drug-design de-novo-drug-design ai-for-science structure-based-drug-design tagmol

Updated Aug 29, 2024
Python

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