ai4science

There are 9 repositories under ai4science topic.

microsoft / Graphormer
Graphormer is a general-purpose deep learning backbone for molecular modeling.
graph transformer deep-learning ai4science molecule-simulation
Language:Python 2022
yuzhimanhua / Awesome-Scientific-Language-Models
A Comprehensive Survey of Scientific Large Language Models and Their Applications in Scientific Discovery
ai4science large-language-models pre-trained-language-models
395
JuDFTteam / best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics scientific-computing surrogate-models scientific-machine-learning quantum-chemistry ai4science
275
PaddlePaddle / PaddleScience
PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.
ai4science deep-learning machine-learning paddlepaddle self-supervised-learning supervised-learning
Language:Python 249
davendw49 / k2
Code and datasets for paper "K2: A Foundation Language Model for Geoscience Knowledge Understanding and Utilization" in WSDM-2024
ai4science data-science geoai geoscience kg large-language-models llm
Language:Python 160
shengchaochen82 / Awesome-Foundation-Models-for-Weather-and-Climate
A comprehesive survey about foundation models for weather and cliamte data understanding.
climate-change deep-learning foundation-models machine-learning weather-forecsating weather-and-climate-understanding weather-forecating climate large-language-models time-series-analysis weather ai4earth ai4science dataset representation-learning self-supervised-learning semi-supervised-learning spatial-temporal-data spatial-temporal-forecasting largemodel
114
chao1224 / Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
3d 3d-structures biology chemistry crystals drugs equivariance geometry group invariance molecules physics proteins symmetry material ai4science
Language:Python 106
ChemFoundationModels / ChemLLMBench
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
benchmark chemistry large-language-models llm nlp ai4science llms-benchmarking
Language:Jupyter Notebook 106
patrick-tssn / Awesome-Colorful-LLM
Recent advancements propelled by large language models (LLMs), encompassing an array of domains including Vision, Audio, Agent, Robotics, and Fundamental Sciences such as Mathematics.
awesome-list large-language-models llm multimodal agent ai4science robotics vision-and-language
104
AlexDuvalinho / geometric-gnns
List of Geometric GNNs for 3D atomic systems
ai4science coding-resource datasets equivariant-networks geometric-deep-learning graph-neural-networks molecules-and-materials
84
hanjq17 / GMN
[ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
graph-neural-networks constraints dynamics equivariance ai4science
Language:Python 56
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"
ai4science chemistry llms molecule
Language:Python 51
zjunlp / NLP4SciencePapers
Must-read papers on NLP for science.
ai4science nlp science nlp4science ai awsome-list language-model moleculer paper-list pre-trained-model protein survey transformer
51
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
ai4science cheminformatics language-model materials-informatics retrieval-augmented-generation
Language:Jupyter Notebook 47
PKU-YuanGroup / TaxDiff
The official code for "TaxDiff: Taxonomic-Guided Diffusion Model for Protein Sequence Generation"
ai4science generate-model meachine-learning protein-sequences
Language:Python 43
zjunlp / ChatCell
ChatCell: Facilitating Single-Cell Analysis with Natural Language
ai4science artificial-intelligence bioinformatics biology cell chatcell interdisciplinary large-language-models natural-language-processing pre-trained-language-models single-cell single-cell-analysis llm4bio
Language:Python 41
HongxinXiang / ImageMol
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
ai4science computer-vision deep-learning molecular-modeling pytorch
Language:Python 40
deep-symbolic-mathematics / TPSR
[NeurIPS 2023] This is the official code for the paper "TPSR: Transformer-based Planning for Symbolic Regression"
ai4math ai4science deep-learning equation-discovery interpretable-ml language-model planning-algorithms symbolic-math symbolic-regression transformers
Language:Python 39
HongxinXiang / awesome-ai-bioinformatics
A curated list of awesome AI and Bioinformatics.
awesome bioinformatics drug-discovery artificial-intelligence computer-aided-drug-design computer-science ai4science
37
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"
ai4math ai4science deep-learning multi-modal multi-modal-learning representation-learning symbolic-math symbolic-regression transformers
Language:Python 36
chao1224 / ProteinDT
ai4science drug-design foundation-model large-language-model llm protein protein-design protein-sequence protein-structure protein-editing
Language:Python 35
pengxingang / MolDiff
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
ai4science diffusion-models molecule-generation
Language:Python 35
haozhg / odmd
AI4Science: Python/Matlab implementation of online and window dynamic mode decomposition (Online DMD and Window DMD)
dynamical-systems online-learning nonlinear-dynamics system-identification model-learning fluid-dynamics control-theory inverse-problems data-driven-model reduced-order-modeling model-reduction online-optimization machine-learning-algorithms applied-math ai ai4science
Language:Python 34
jiaor17 / 3D-EMGP
[AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
ai4science equivariant-network graph-neural-networks pre-trained-model score-matching self-supervised-learning
Language:Python 31
JieZheng-ShanghaiTech / 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.
ai4science bioinformatics cancer drug-discovery data-science machine-learning
Language:Python 30
haozhg / oml
AI4Science: Efficient data-driven Online Model Learning (OML) / system identification and control
machine-learning data-driven-model dynamical-systems inverse-problems system-identification model-reduction control-theory online-learning online-optimization model-learning reduced-order-models applied-mathematics python ai ai4science
Language:Python 29
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
zeroth-order-optimization ai4science blackbox-optimization efficient-deep-learning
Language:Python 29
HowardLi1984 / ECDFormer
The official code for "Deep peak property learning for efficient chiral molecules ECD spectra prediction"
ai4science deep-learning ecd-spectra-prediction-for-molecules
Language:Python 28
Emory-Melody / awesome-epidemic-modeling-papers
[KDD 2024] Papers about deep learning in epidemic modeling.
ai4science deep-learning epidemic-model graph-neural-networks machine-learning
25
EureKaZhu / DiffAffinity
Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)
ai4science diffusion-models protein-protein-interaction
Language:Jupyter Notebook 25
garywei944 / ChemFlow
Uncover meaningful structures of latent spaces learned by generative models with flows!
ai4science drug-discovery machine-learning optimal-transport
Language:Python 22
hanjq17 / EGHN
[NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".
ai4science equivariant-network graph-neural-networks hierarchical-models
Language:Python 21
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.
battery-degradation battery-management-system electric-vehicles fast-charging machine-learning physics-informed-learning state-of-health intepretable-machine-learning knowledge-discovery ai4science
Language:MATLAB 21
deep-symbolic-mathematics / LLM-SR
This is the official repo for the paper "LLM-SR" on Scientific Equation Discovery and Symbolic Regression with LLMs
equation-discovery large-language-models llm-agent program-synthesis scientific-discovery symbolic-regression ai4code ai4math ai4science
14
VV123 / cMolGPT
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
ai4science drug-discovery gpt molecular-design
Language:Python 13
Graph-COM / HEPT
[ICML'24 Oral] LSH-Based Efficient Point Transformer (HEPT)
ai4science geometric-deep-learning hep-ex point-cloud pytorch transformer
Language:Python 12

ai4science

microsoft / Graphormer

yuzhimanhua / Awesome-Scientific-Language-Models

JuDFTteam / best-of-atomistic-machine-learning

PaddlePaddle / PaddleScience

davendw49 / k2

shengchaochen82 / Awesome-Foundation-Models-for-Weather-and-Climate

chao1224 / Geom3D

ChemFoundationModels / ChemLLMBench

patrick-tssn / Awesome-Colorful-LLM

AlexDuvalinho / geometric-gnns

hanjq17 / GMN

OSU-NLP-Group / LLM4Chem

zjunlp / NLP4SciencePapers

chiang-yuan / llamp

PKU-YuanGroup / TaxDiff

zjunlp / ChatCell

HongxinXiang / ImageMol

deep-symbolic-mathematics / TPSR

HongxinXiang / awesome-ai-bioinformatics

deep-symbolic-mathematics / Multimodal-Math-Pretraining

chao1224 / ProteinDT

pengxingang / MolDiff

haozhg / odmd

jiaor17 / 3D-EMGP

JieZheng-ShanghaiTech / KG4SL

haozhg / oml

OPTML-Group / DeepZero

HowardLi1984 / ECDFormer

Emory-Melody / awesome-epidemic-modeling-papers

EureKaZhu / DiffAffinity

garywei944 / ChemFlow

hanjq17 / EGHN

terencetaothucb / TBSI-Sunwoda-Battery-Dataset

deep-symbolic-mathematics / LLM-SR

VV123 / cMolGPT

Graph-COM / HEPT