ai-for-science topic
SciMLBenchmarks.jl
Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R
Mol-Instructions
[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
graph-gpt
Graph Learning with Generative Pretrained Transformers
DrugAssist
DrugAssist: A Large Language Model for Molecule Optimization
chemgymrl
targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
equiformer
[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
equiformer_v2
[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
Awesome-LWMs
🌍 A Collection of Awesome Large Weather Models (LWMs) | AI for Earth (AI4Earth) | AI for Science (AI4Science)