ai4science
There are 97 repositories under ai4science topic.
opendatalab/MinerU
A high-quality tool for convert PDF to Markdown and JSON.一站式开源高质量数据提取工具，将PDF转换成Markdown和JSON格式。
microsoft/Graphormer
Graphormer is a general-purpose deep learning backbone for molecular modeling.
yuzhimanhua/Awesome-Scientific-Language-Models
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery (EMNLP'24)
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
microsoft/mattersim
MatterSim: A deep learning atomistic model across elements, temperatures and pressures.
PaddlePaddle/PaddleScience
PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.
shengchaochen82/Awesome-Foundation-Models-for-Weather-and-Climate
A comprehesive survey about foundation models for weather and cliamte data understanding.
davendw49/k2
Code and datasets for paper "K2: A Foundation Language Model for Geoscience Knowledge Understanding and Utilization" in WSDM-2024
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
ChemFoundationModels/ChemLLMBench
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
chao1224/Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
patrick-tssn/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.
AlexDuvalinho/geometric-gnns
List of Geometric GNNs for 3D atomic systems
OSU-NLP-Group/ScienceAgentBench
[ICLR'25] ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery
chatsci/Aeiva
A general AI agent framework that can be adapted to various tasks and environments.
OSU-NLP-Group/LLM4Chem
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
chiang-yuan/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
chao1224/ProteinDT
A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)
AngxiaoYue/ReQFlow
🧬 ReQFlow: Rectified Quaternion Flow for Efficient and High-Quality Protein Backbone Generation
deep-symbolic-mathematics/TPSR
[NeurIPS 2023] This is the official code for the paper "TPSR: Transformer-based Planning for Symbolic Regression"
OPTML-Group/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
PKU-YuanGroup/TaxDiff
The official code for "TaxDiff: Taxonomic-Guided Diffusion Model for Protein Sequence Generation"
hanjq17/GMN
[ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
lamm-mit/Graph-Aware-Transformers
Graph-Aware Attention for Adaptive Dynamics in Transformers
zjunlp/NLP4SciencePapers
Must-read papers on NLP for science.
Emory-Melody/awesome-epidemic-modeling-papers
[KDD 2024] Papers about deep learning in epidemic modeling.
deep-symbolic-mathematics/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"
HongxinXiang/ImageMol
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
zjunlp/ChatCell
ChatCell: Facilitating Single-Cell Analysis with Natural Language
pengxingang/MolDiff
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
OSU-NLP-Group/awesome-agents4science
A curated list of papers on LLMs and agents for scientific research and development
HongxinXiang/awesome-ai-bioinformatics
A curated list of awesome AI and Bioinformatics.
haozhg/odmd
AI4Science: Python/Matlab implementation of online and window dynamic mode decomposition (Online DMD and Window DMD)
HowardLi1984/ECDFormer
【Nature Computational Science 2025🔥】Deep peak property learning for efficient chiral molecules ECD spectra prediction
garywei944/ChemFlow
Uncover meaningful structures of latent spaces learned by generative models with flows!
terencetaothucb/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.