ai-for-science

There are 2 repositories under ai-for-science topic.

SciML / SciMLBenchmarks.jl
Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R
differential-equations differentialequations ode sde dae neural-ode nerual-differential-equations benchmark pde partial-differential-equations sciml scientific-machine-learning ai julia ai-for-science jax matlab python pytorch
Language:MATLAB 319
zjunlp / Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
ai-for-science biomedical dataset instruction-following large-language-models llama molecule natural-language-processing protein science generation mol-instruction datasets instruction instructions resource iclr2024
Language:Python 256
atomicarchitects / equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Language:Python 226
guanjq / targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
ai-for-science diffusion-models drug-design equivariant-networks iclr2023
Language:Python 222
atomicarchitects / equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch
Language:Python 219
jaychempan / Awesome-LWMs
🌍 A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)
ai-for-earth ai-for-science atmosphere-model foundation-model large-weather-models meteorology nowcasting ocean-modelling oceanography weather weather-forecast
184
black-yt / WeatherGFT
[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
ai-for-earth ai-for-science neurips neurips-2024 pde physics prediction weather
Language:Python 177
blazerye / DrugAssist
DrugAssist: A Large Language Model for Molecule Optimization
drug-discovery large-language-models molecule-optimization instruction-datasets ai-for-science instruction-tuning molecule-generation
Language:Python 130
deepmodeling / AI4Science101
AI for Science
ai-for-science
Language:Python 84
alibaba / graph-gpt
Graph Learning with Generative Pretrained Transformers
gpt graph graphlearning molecular-modeling ogb ai ai-for-science
Language:Python 59
NERSC / sc23-dl-tutorial
SC23 Deep Learning at Scale Tutorial Material
ai-for-science data-parallelism deep-learning model-parallelism vision-transformers
Language:Python 38
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
26
Neural-Litho / Neural-Lithography
Official implementation of Neural Lithography (SIGGRAPH Asia 2023)
artificial-intelligence computational-imaging computer-vision design digital-manufacturing digital-twin manufacturing world-model lithograhy ai-for-science physics-informed-machine-learning real2sim sim2real
Language:Python 25
black-yt / ExtremeCast
ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast
ai-for-earth ai-for-science diffusion-model extreme-weather prediction weather
Language:Python 22
chemgymrl / chemgymrl
reinforcement-learning computational-chemistry ai-for-science artificial-intelligence machine-learning material-design
Language:Jupyter Notebook 22
sherrylixuecheng / awesome-ai4chem
Awesome AI for chemistry papers
ai-for-science chemistry deep-learning machine-learning neural-network reinforcement-learning
22
wanjiaZhao1203 / TREAT
[NeurIPS 2024] Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling
ai-for-science dynamic-modeling graph-neural-networks physics-informed-neural-networks symmetry
Language:Python 17
Rose-STL-Lab / spherical-dyffusion
[NeurIPS 24] Probablistic Emulation of a Global Climate Model with Spherical DYffusion
ai-for-science climate-modeling diffusion large-ensembles dyffusion neurips neurips-2024 pytorch pytorch-lightning
Language:Python 15
Curtis-Wu / Equivariant-Graph-Transformer
A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
deep-neural-networks geometric-deep-learning graph-neural-networks transformers ai-for-science
Language:Jupyter Notebook 14
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".
ai-for-science deep-neural-networks symbolic-regression
Language:Python 10
MoleculeAI / TAGMol
TAGMol: Target-Aware Gradient-guided Molecule Generation
ai-for-science de-novo-drug-design drug-design structure-based-drug-design tagmol
Language:Python 9
Tsumugii24 / lesion-cells-det
Multi-granularity Lesion Cells Object Detection based on deep neural network
computer-vision object-detection ai-for-medicine ai-for-science
Language:Python 5
abari111 / dr-eye
Dr Eye: automatic retinopathy detection system
africa ai-for-medical-diagnosis ai-for-medicine ai-for-science deep-learning edge-ai ophthalmology python pytorch
Language:Jupyter Notebook 4
ShashankSubramanian / transformer-perf-estimates
Performance Estimates for Transformer AI Models in Science
ai-for-science model-parallelism performance-modeling-and-analysis transformer
Language:Jupyter Notebook 4
yushengzh / awesome-ML-for-quantum
This is a list of papers on the topic of how machine learning methods (including AI/LLM) are leveraged for specific tasks in quantum physics scenarios. (ML/AI/LLM for quantum science)
ai-for-quantum ai-for-science machine-learning quantum-computing
4
VectorInstitute / AtomGen
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
ai-for-science atomistic-machine-learning atomistic-models atomistic-simulations fine-tuning huggingface machine-learning materials-science pretrained-models pytorch transformers
Language:Python 3
gomes-lab / AiSciVision
Code for AiSciVision framework
ai-for-science machine-learning
Language:Python 2
deepbiolab / deepbiolab.github.io
DeepBioLab is an AI-focused platform designed to explore, build, and share advanced AI algorithms. It features educational content, projects, and research on topics like deep learning, reinforcement learning, and more. Dive into algorithms, develop from scratch, and discover solutions to science problems.
ai ai-for-science antibody-design deep-learning machine-learning reinforcement-learning bioprocess-development
Language:HTML