ai4science

There are 133 repositories under ai4science topic.

  • 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

  • NLP4SciencePapers

    Must-read papers on NLP for science.

    58

  • Multimodal-Math-Pretraining

    [ICLR 2024 Spotlight] This is the official code for the paper "SNIP: Bridging Mathematical Symbolic and Numeric Realms with Unified Pre-training"

    Language:Python57

  • ImageMol

    ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.

    Language:Python54

  • ChatCell

    ChatCell: Facilitating Single-Cell Analysis with Natural Language

    Language:Python52

  • TBSI-Sunwoda-Battery-Dataset

    Sunwoda Electronic Co., Ltd, and Tsinghua Berkeley Shenzhen Institute (TBSI) generate the TBSI Sunwoda Battery Dataset. We open-source this dataset to inspire more data-driven novel material verification, battery management research and applications.

    Language:MATLAB51

  • CASSIA

    CASSIA: A multiagent llm based single cell Annottaion framework

    Language:Python46

  • awesome-ai-bioinformatics

    A curated list of awesome AI and Bioinformatics.

    45

  • ECDFormer

    【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction

    Language:Python44

  • odmd

    AI4Science: Python/Matlab implementation of online and window dynamic mode decomposition (Online DMD and Window DMD)

    Language:Python44

  • LucaVirus

    LucaVirus: Modeling the Evolutionary and Functional Landscape of Viruses with a Unified Genome-Protein Language Model

    Language:Python43

  • ChemMCP

    A Chemistry Toolkit that turns your AI assistant into a Chemistry coscientist..

    Language:Python43

  • ChemFlow

    Uncover meaningful structures of latent spaces learned by generative models with flows!

    Language:Python42

  • multimolecule

    Accelerate Molecular Biology Research with Machine Learning

    Language:Python41

  • Impact4Cast

    Forecasting high-impact research topics via machine learning on evolving knowledge graphs

    Language:Python40