ai4science

There are 133 repositories under ai4science topic.

  • DiffAffinity

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

    Language:Jupyter Notebook37

  • 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:Python31

  • EGHN

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

    Language:Python30

  • 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:Python27

  • PiFlow

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

    Language:Python26

  • GenoTEX

    GenoTEX: A multi-task benchmark for LLM agentic methods in automated gene expression data analysis.

    Language:Jupyter Notebook24

  • UniDL4BioPep

    webserver

    Language:Jupyter Notebook23

  • HEPT

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

    Language:Python21

  • LucaVirusTasks

    The project of the downstream tasks based on LucaVirus.

    Language:Python20

  • position_induced_transformer

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

    Language:Python20

  • Multimodal-Symbolic-Regression

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

    Language:Python20
  • Libra

    Libra

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

    Language:Python19

  • cMolGPT

    GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets

    Language:Python19

  • 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:Python18

  • SL_benchmark

    Benchmarking study of machine learning methods for prediction of synthetic lethality

    Language:Python18

  • ChemXploreML

    Machine learning desktop application for molecular property prediction and analysis

    Language:Svelte18

  • AAAR-1.0

    The source code for running LLMs on the AAAR-1.0 benchmark.

    Language:Python17

  • Parity

    Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor

    Language:Python16

  • OUC-HW-Survial-Guidance

    OUC&HW计科中外“宝宝”👶生存指南

    Language:Verilog16

  • liveideabench

    🤖💡 LiveIdeaBench: Evaluating LLMs' Scientific Creativity and Idea Generation with Minimal Context

    Language:Jupyter Notebook15

  • battery_phm

    Algorithms for Battery Mangerment System

    Language:Jupyter Notebook15

  • floGen

    General flow field prediction for data-based optimization

    Language:Python15

  • saiunit

    Unit-aware Computations for AI-driven Scientific Computing.

    Language:Python14

  • brainunit

    Physical units and unit-aware mathematical system for general-purpose brain dynamics modeling.

    14

  • MolPuzzle

    [NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation

    Language:Python14

  • GenoMAS

    A Multi-Agent Framework for Scientific Discovery via Code-Driven Gene Expression Analysis

    Language:Python14

  • simshift

    SIMSHIFT: A Benchmark for Adapting Neural Surrogates to Distribution Shifts

    Language:Jupyter Notebook13

  • iowarp-mcps

    Bringing AI practically to science!

    Language:Python13

  • AI4Polymer

    Awesome list about AI4Polymer

    13

  • Molecule-Generator

    Variational Autoencoder (VAE)-based molecular SMILES string generator

    Language:Python12

  • LinkerNet

    The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)

    Language:Python12

  • ml4chem

    「機械学習による分子最適化」のサポートページ

    Language:Python12

  • magic-microlensing

    MAGIC: Microlensing Analysis Guided by Intelligent Computation. A PyTorch framework for automatic analysis of realistic microlensing light curves.

    Language:Jupyter Notebook12