ai4science

There are 133 repositories under ai4science topic.

  • Graphormer

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

    Language:Python2.3k

  • Protenix

    A trainable PyTorch reproduction of AlphaFold 3.

    Language:Python1.3k

  • 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.

    751

  • Awesome-Scientific-Language-Models

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

    607

  • terratorch

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

    Language:Python578

  • best-of-atomistic-machine-learning

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

    544

  • mattersim

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

    Language:Jupyter Notebook456

  • PaddleScience

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

    Language:Python394

  • GraphGen

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

    Language:Python347

  • LucaOne

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

    Language:Python298

  • Awesome-Foundation-Models-for-Weather-and-Climate

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

    252

  • aviary

    A language agent gym with challenging scientific tasks

    Language:Python202

  • k2

    Code and datasets for paper "K2: A Foundation Language Model for Geoscience Knowledge Understanding and Utilization" in WSDM-2024

    Language:Python200

  • 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

    Language:Python171

  • ChemLLMBench

    What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks

    Language:Jupyter Notebook159

  • IntelliFold

    IntelliFold: A Controllable Foundation Model for General and Specialized Biomolecular Structure Prediction.

    Language:Python142

  • Geom3D

    Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

    Language:Python124

  • Awesome-Colorful-LLM

    Recent advancements propelled by large language models (LLMs), encompassing an array of domains including Vision, Audio, Agent, Robotics, Fundamental Sciences such as Mathematics, and Ominous.

    124

  • geometric-gnns

    List of Geometric GNNs for 3D atomic systems

    115

  • Aeiva

    A general AI agent framework that can be adapted to various tasks and environments.

    Language:Python102

  • ScienceAgentBench

    [ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery

    Language:Python101

  • LLM4Chem

    Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"

    Language:Python97

  • ProteinDT

    A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)

    Language:Python92

  • llamp

    A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

    Language:Jupyter Notebook85

  • ReQFlow

    [ICML 2025] 🧬 ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation

    Language:Python80

  • PXDesignBench

    A Unified Evaluation Suite for Protein Design

    Language:Python77

  • GARF

    [ICCV2025] GARF: Learning Generalizable 3D Reassembly for Real-World Fractures

    Language:Python77

  • TPSR

    [NeurIPS 2023] This is the official code for the paper "TPSR: Transformer-based Planning for Symbolic Regression"

    Language:Python77

  • llm-srbench

    [ICML2025 Oral] LLM-SRBench: A New Benchmark for Scientific Equation Discovery with Large Language Models

    Language:Python75

  • awesome-agents4science

    A curated list of papers on LLMs and agents for scientific research and development

    72

  • MolDiff

    MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation

    Language:Python71

  • TaxDiff

    The official code for "TaxDiff: Taxonomic-Guided Diffusion Model for Protein Sequence Generation"

    Language:Python69

  • DeepZero

    [ICLR'24] "DeepZero: Scaling up Zeroth-Order Optimization for Deep Model Training" by Aochuan Chen*, Yimeng Zhang*, Jinghan Jia, James Diffenderfer, Jiancheng Liu, Konstantinos Parasyris, Yihua Zhang, Zheng Zhang, Bhavya Kailkhura, Sijia Liu

    Language:Python66

  • Graph-Aware-Transformers

    Graph-Aware Attention for Adaptive Dynamics in Transformers

    Language:Python63

  • GMN

    [ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".

    Language:Python62

  • awesome-epidemic-modeling-papers

    [KDD 2024] Papers about deep learning in epidemic modeling.

    60