TAGMol: Target-Aware Gradient-guided Molecule Generation
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Updated
Jul 15, 2024 - Python
TAGMol: Target-Aware Gradient-guided Molecule Generation
A deep neural network with hybrid architecture (EGNN + Transformer) for molecular properties prediction.
Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations
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".
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Awesome AI for chemistry papers
[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。
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DrugAssist: A Large Language Model for Molecule Optimization
Generalizing Weather Forecast to Fine-grained Temporal Scales via Physics-AI Hybrid Modeling
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[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Scientific machine learning (SciML) benchmarks, AI for science, and (differential) equation solvers. Covers Julia, Python (PyTorch, Jax), MATLAB, R
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