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".

Awesome AI for chemistry papers

A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.

Multi-granularity Lesion Cells Object Detection based on deep neural network

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

AI for Science

[ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

[updating] Chinese Medical Dataset 致力于详细整理所有现有中文医学数据集，包括详细的数据汇总、数据示例、下载链接等。

ExtremeCast: Boosting Extreme Value Prediction for Global Weather Forecast

TAGMol: Target-Aware Gradient-guided Molecule Generation

This is a list of papers on the topic of how machine learning methods (including AI/LLM) are leveraged for specific tasks in quantum physics scenarios. (ML/AI/LLM for quantum science)

SC23 Deep Learning at Scale Tutorial Material

Performance estimates for transformer AI models in science

[NeurIPS'24] Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling

Graph Learning with Generative Pretrained Transformers

[NeurIPS 2024] Physics-Informed Regularization for Domain-Agnostic Dynamical System Modeling

Official implementation of Neural Lithography (SIGGRAPH Asia 2023)

DeepBioLab is an AI-focused platform designed to explore, build, and share advanced AI algorithms. It features educational content, projects, and research on topics like deep learning, reinforcement learning, and more. Dive into algorithms, develop from scratch, and discover solutions to science problems.