ai4science

There are 150 repositories under ai4science topic.

  • MolDiff

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

    Language:Python75

  • TaxDiff

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

    Language:Python72

  • Graph-Aware-Transformers

    Graph-Aware Attention for Adaptive Dynamics in Transformers

    Language:Python65

  • 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:Python65

  • awesome-epidemic-modeling-papers

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

    64

  • GMN

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

    Language:Python63

  • GenoTEX

    GenoTEX: An expert-curated benchmark for evaluating LLM agents on real-world gene expression analysis tasks. (MLCB 2025 Oral)

    Language:Jupyter Notebook61

  • 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:Python58

  • NLP4SciencePapers

    Must-read papers on NLP for science.

    57

  • ImageMol

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

    Language:Python55

  • 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:MATLAB54

  • ChatCell

    ChatCell: Facilitating Single-Cell Analysis with Natural Language

    Language:Python52

  • LucaVirus

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

    Language:Python49

  • CASSIA

    CASSIA: A multiagent llm based single cell Annottaion framework

    Language:Python49

  • ChemMCP

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

    Language:Python46

  • ECDFormer

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

    Language:Python45

  • multimolecule

    Accelerate Molecular Biology Research with Machine Learning

    Language:Python44

  • Impact4Cast

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

    Language:Python44

  • awesome-ai-bioinformatics

    A curated list of awesome AI and Bioinformatics.

    44

  • odmd

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

    Language:Python44

  • ChemFlow

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

    Language:Python42

  • DiffAffinity

    Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)

    Language:Jupyter Notebook36

  • KG4SL

    Synthetic lethality (SL) is a promising gold mine for the discovery of anti-cancer drug targets. KG4SL is the first graph neural network (GNN)-based model that uses knowledge graph for SL prediction.

    Language:Python34

  • 3D-EMGP

    [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"

    Language:Python33

  • oml

    AI4Science: Efficient data-driven Online Model Learning (OML) / system identification and control

    Language:Python32

  • EGHN

    [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".

    Language:Python30

  • PiFlow

    [preprint] PiFlow: Principle-aware Scientific Discovery with Multi-Agent Collaboration

    Language:Python29

  • Gode

    [AAAI'25] Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations

    Language:Python29

  • SciMuse

    Interesting Scientific Idea Generation Using Knowledge Graphs and LLMs: Evaluations with 100 Research Group Leaders

    Language:Python28

  • position_induced_transformer

    PyTorch implemention of the Position-induced Transformer for operator learning in partial differential equations

    Language:Python24
  • Libra

    Libra

    [ACL 2025] ⚖️ Temporally-aware MLLM for Biomedical Radiology Analysis and Report Generation. Flexible toolkit with MLLM backbone support, real-time validation, training resumption, and smart model saving.

    Language:Python23

  • PSE

    Official PyTorch implementation of PSE/PSRN: Fast and efficient symbolic expression discovery through parallelized symbolic enumeration. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

    Language:Python23

  • UniDL4BioPep

    webserver

    Language:Jupyter Notebook23

  • HEPT

    [ICML 2024 Oral] LSH-Based Efficient Point Transformer (HEPT)

    Language:Python22

  • LucaVirusTasks

    The project of the downstream tasks based on LucaVirus.

    Language:Python21

  • Multimodal-Symbolic-Regression

    [ICLR 2024 Spotlight] SNIP on Symbolic Regression: Deep Symbolic Regression with Multimodal Pretraining

    Language:Python21