ai-for-science

There are 5 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
ai ai-for-science benchmark dae differential-equations differentialequations jax julia matlab nerual-differential-equations neural-ode ode partial-differential-equations pde python pytorch scientific-machine-learning sciml sde
Language:MATLAB 327
atomicarchitects / equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 287
Just-Curieous / Curie
❓Curie: Automated and Rigorous Scientific Experimentation with AI Agents
ai-agents ai-for-science artificial-intelligence cli gpt llm scientific-experiment scientific-research
Language:Python 278
zjunlp / Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
ai-for-science biomedical dataset datasets generation iclr2024 instruction instruction-following instructions large-language-models llama mol-instruction molecule natural-language-processing protein resource science
Language:Python 270
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 254
atomicarchitects / equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 251
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 large-weather-models nowcasting weather weather-forecast meteorology ocean-modelling oceanography foundation-model atmosphere-model
242
black-yt / WeatherGFT
[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
ai-for-earth ai-for-science pde physics prediction weather neurips neurips-2024
Language:Python 181
snap-stanford / POPPER
Automated Hypothesis Testing with Agentic Sequential Falsifications
agent ai-for-science hypothesis-testing llm
Language:Python 168
blazerye / DrugAssist
[Briefings In Bioinformatics] DrugAssist: A Large Language Model for Molecule Optimization
ai-for-science drug-discovery instruction-datasets instruction-tuning large-language-models molecule-generation molecule-optimization
Language:Python 126
deepmodeling / AI4Science101
AI for Science
ai-for-science
Language:Python 90
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
87
alibaba / graph-gpt
Graph Learning with Generative Pretrained Transformers
gpt graph graphlearning molecular-modeling ogb ai ai-for-science
Language:Python 77
VarunUllanat / mint
Learning the language of protein-protein interactions
ai-for-science computational-biology protein-sequence
Language:Python 61
automated-brain-explanations
microsoft / automated-brain-explanations
Generating and validating natural-language explanations for the brain.
artificial-intelligence explanation gpt gpt4 interpretability language-model large-language-models machine-learning mechanistic-interpretability neuroscience xai automated-interpretability data-science huggingface fmri fmri-data-analysis ai-for-science interpretable-embeddings natural-language-processing
Language:Jupyter Notebook 57
NERSC / sc23-dl-tutorial
SC23 Deep Learning at Scale Tutorial Material
ai-for-science data-parallelism deep-learning model-parallelism vision-transformers
Language:Python 42
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 31
sherrylixuecheng / awesome-ai4chem
Awesome AI for chemistry papers
ai-for-science chemistry deep-learning machine-learning neural-network reinforcement-learning
27
zjunlp / InstructCell
A Multi-Modal AI Copilot for Single-Cell Analysis with Instruction Following
ai ai-for-science artificial-intelligence cell chatbot copilot large-language-model multimodal-large-language-models natural-language-processing single-cell-analysis cell-type-annotation ai-copilot instruction-following
Language:Jupyter Notebook 27
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 26
chemgymrl / chemgymrl
reinforcement-learning computational-chemistry ai-for-science artificial-intelligence machine-learning material-design
Language:Jupyter Notebook 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 24
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 22
rmovva / HypotheSAEs
Hypothesizing interpretable relationships in text datasets using sparse autoencoders.
ai-for-science computational-social-science interpretability nlp sparse-autoencoders topic-modeling
Language:Jupyter Notebook 19
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 18
intell-sci-comput / PTS
Official PyTorch implementation of PTS/PSRN: Fast and efficient symbolic expression discovery through parallelized tree search. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.
ai4science symbolic-regression ai-for-science chaotic-dynamical-systems explainable-ai interpretable-machine-learning mahine-learning sciml symbolic symbolic-computation
Language:Python 14
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 13
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".
symbolic-regression ai-for-science deep-neural-networks
Language:Python 10
x66ccff / liveideabench
🤖💡 LiveIdeaBench: Evaluating LLMs' Scientific Creativity and Idea Generation with Minimal Context
ai-for-science ai4science benchmark creative-ai divergent-thinking idea-generation llm science-research scientific-creativity scientific-ideation scientific-innovation
Language:Jupyter Notebook 9
mims-harvard / Phyla
Phyla: Towards a Foundation Model for Phylogenetic Inference
ai-for-science phylogenetics state-space-model ai-for-biology
Language:Python 7
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 7
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 6
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 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
gomes-lab / AiSciVision
Code for AiSciVision framework
ai-for-science machine-learning
Language:Python 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-science machine-learning quantum-computing ai-for-quantum
4