ai-for-science

There are 2 repositories under ai-for-science topic.

SciML / SciMLBenchmarks.jl
Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R
ai ai-for-science benchmark dae differential-equations differentialequations jax julia matlab nerual-differential-equations neural-ode ode partial-differential-equations pde python pytorch scientific-machine-learning sciml sde
Language:MATLAB 298
zjunlp / Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
ai-for-science biomedical dataset instruction-following large-language-models llama molecule natural-language-processing protein science generation mol-instruction datasets instruction instructions resource iclr2024
Language:Python 207
guanjq / targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
ai-for-science diffusion-models drug-design equivariant-networks iclr2023
Language:Python 184
atomicarchitects / equiformer
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
catalyst-design computational-chemistry deep-learning drug-discovery equivariant-graph-neural-network force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science equivariant-neural-networks graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 179
atomicarchitects / equiformer_v2
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
catalyst-design computational-chemistry computational-physics deep-learning drug-discovery equivariant-graph-neural-network equivariant-neural-networks force-fields interatomic-potentials machine-learning molecular-dynamics pytorch ai-for-science graph-neural-networks e3nn geometric-deep-learning materials-science
Language:Python 154
blazerye / DrugAssist
DrugAssist: A Large Language Model for Molecule Optimization
drug-discovery large-language-models molecule-optimization instruction-datasets ai-for-science instruction-tuning molecule-generation
Language:Python 123
deepmodeling / AI4Science101
AI for Science
ai-for-science
Language:Python 82
jaychempan / Awesome-LWMs
🌍 A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)
ai-for-earth ai-for-science large-weather-models nowcasting weather weather-forecast meteorology ocean-modelling oceanography
82
alibaba / graph-gpt
Graph Learning with Generative Pretrained Transformers
gpt graph graphlearning molecular-modeling ogb ai ai-for-science
Language:Python 42
NERSC / sc23-dl-tutorial
SC23 Deep Learning at Scale Tutorial Material
ai-for-science data-parallelism deep-learning model-parallelism vision-transformers
Language:Python 25
chemgymrl / chemgymrl
ai-for-science artificial-intelligence computational-chemistry machine-learning material-design reinforcement-learning
Language:Jupyter Notebook 19
sherrylixuecheng / awesome-ai4chem
Awesome AI for chemistry papers
ai-for-science chemistry deep-learning machine-learning neural-network reinforcement-learning
16
GCaptainNemo / Electronegativity-Under-Pressure
This repo provides code and data to reproduce the results in the paper for "Electron Transfer Rules of Minerals under Pressure informed by Machine Learning".
symbolic-regression ai-for-science deep-neural-networks
Language:Python 10
VectorInstitute / AtomGen
Library for handling atomistic graph datasets focusing on transformer-based implementations. It provides utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations.
ai-for-science atomistic-machine-learning atomistic-models atomistic-simulations fine-tuning huggingface machine-learning materials-science pretrained-models pytorch transformers
Language:Python 1