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ai4science

AI for science is the application of machine learning and artificial intelligence methods to accelerate research and discovery across scientific domains. It encompasses work in protein structure prediction, climate modeling, drug discovery, materials design, and particle physics, among others.

Rather than replacing traditional scientific methods, AI for science augments them by learning patterns from experimental and simulation data to generate hypotheses, design experiments, and build fast surrogate models. Landmark examples include AlphaFold for protein structure prediction, GraphCast for weather forecasting, and FermiNet for quantum chemistry.

Here are 233 public repositories matching this topic...

PaddlePaddle / PaddleOCR

Turn any PDF or image document into structured data for your AI. A powerful, lightweight OCR toolkit that bridges the gap between images/PDFs and LLMs. Supports 100+ languages.

ocr pdf-parser kie document-translation rag chineseocr ai4science pp-ocr document-parsing pp-structure pdf-extractor-rag pdf2markdown paddleocr-vl

Updated May 12, 2026
Python

opendatalab / MinerU

Transforms complex documents like PDFs and Office docs into LLM-ready markdown/JSON for your Agentic workflows.

python pdf parser ocr xlsx pdf-converter docx pptx extract-data document-analysis pdf-parser layout-analysis ai4science pdf-extractor-rag pdf-extractor-llm pdf-extractor-pretrain

Updated May 12, 2026
Python

EvoScientist / EvoScientist

🔬 Harness Vibe Research with Self-evolving AI Scientists

multi-agent-system ai-agent ai4science vibe-research

Updated May 12, 2026
Python

microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.

deep-learning graph transformer ai4science molecule-simulation

Updated Jun 7, 2024
Python

bytedance / Protenix

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

research ai4science

Updated May 6, 2026
Python

ai-boost / awesome-ai-for-science

A curated list of awesome AI tools, libraries, papers, datasets, and frameworks that accelerate scientific discovery — from physics and chemistry to biology, materials, and beyond.

awesome bioinformatics awesome-list scientific-ai ai4science ai-for-science ai4s

Updated May 12, 2026

InternScience / GraphGen

GraphGen: Enhancing Supervised Fine-Tuning for LLMs with Knowledge-Driven Synthetic Data Generation

qa knowledge-graph data-generation question-answering data-synthesis sft pretrain pretraining graphgen ai4science llm llm-training qwen xtuner llama-factory sft-data

Updated Apr 13, 2026
Python

coderonion / awesome-llm-and-aigc

🚀🚀🚀A collection of some awesome public projects about Large Language Model(LLM), Vision Language Model(VLM), Vision Language Action(VLA), AI Generated Content(AIGC), the related Datasets and Applications.

Updated Aug 1, 2025

torchgeo / terratorch

A Python toolkit for fine-tuning Geospatial Foundation Models (GFMs).

computer-vision deep-learning geospatial solar-physics earth-observation ai4good weather-models foundation-models ai4science

Updated May 8, 2026
Python

JuDFTteam / best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science

Updated May 9, 2026

yuzhimanhua / Awesome-Scientific-Language-Models

A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery (EMNLP'24)

survey awesome-resources scientific-text-mining ai4science large-language-models

Updated Jun 21, 2025

opendatalab / MinerU-Diffusion

A diffusion-based framework for document OCR that replaces autoregressive decoding with block-level parallel diffusion decoding.

python pdf parser ocr pdf-converter extract-data dlm document-analysis diffusion pdf-parser layout-analysis ai4science pdf-extractor-rag pdf-extractor-llm pdf-extractor-pretrain llada

Updated Apr 20, 2026
Python

microsoft / mattersim

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

machine-learning materials-science machine-learning-force-field computational-materials-science foundation-models ai4science ai4materials mlff

Updated May 11, 2026
Python

ltjed / freephdlabor

freephdlabor: customizing personalized multiagent systems that researchs 24/7 on your own scientific problem

multiagent-systems autonomous-agents ai-agents ai4science research-automation

Updated Oct 22, 2025
Python

PaddlePaddle / PaddleScience

PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.

machine-learning deep-learning supervised-learning paddlepaddle self-supervised-learning ai4science operator-learning

Updated Mar 18, 2026
Python

LucaOne / LucaOne

The resources of LucaOne, including: the model code, training scripts, embedding inference code, and trained checkpoints.

science deep-learning embedding ai4science llm ai4biology generalized-biological-foundation-model nucleic-acid-and-protein-language sequence-based-embedding llm-for-biology

Updated Apr 28, 2026
Python

EvoScientist / EvoSkills

🧬 Extend EvoScientist with Installable Skill & Knowledge Packs

skills ai-agent ai4science vibe-research

Updated May 12, 2026
Python

shengchaochen82 / Awesome-Foundation-Models-for-Weather-and-Climate

A comprehesive survey about foundation models for weather and cliamte data understanding.

Updated Feb 3, 2025

Future-House / aviary

A language agent gym with challenging scientific tasks

reinforcement-learning artificial-intelligence ai4science language-agents

Updated Apr 21, 2026
Python

deep-symbolic-mathematics / LLM-SR

[ICLR 2025 Oral] This is the official repo for the paper "LLM-SR" on Scientific Equation Discovery and Symbolic Regression with Large Language Models

program-synthesis symbolic-regression scientific-discovery equation-discovery ai4science large-language-models ai4code ai4math llm-agent

Updated Jul 31, 2025
Python

Followers: 13 followers
Website: github.com/topics/ai-for-science

Related topics

ai bioinformatics chemistry data-science deep-learning machine-learning physics simulation