PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.
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Updated
Jun 29, 2024 - Python
PaddleScience is SDK and library for developing AI-driven scientific computing applications based on PaddlePaddle.
[ICLR 2022] The implementation for the paper "Equivariant Graph Mechanics Networks with Constraints".
Physical units and unit-aware mathematical system in JAX for brain dynamics and AI4Science.
Variational Autoencoder (VAE)-based molecular SMILES string generator
The official code for "Deep peak property learning for efficient chiral molecules ECD spectra prediction"
[ICLR 2024 Spotlight] SNIP on Symbolic Regression: Deep Symbolic Regression with Multimodal Pretraining
[ICLR 2024 Spotlight] This is the official code for the paper "SNIP: Bridging Mathematical Symbolic and Numeric Realms with Unified Pre-training"
Graphormer is a general-purpose deep learning backbone for molecular modeling.
Code and datasets for paper "K2: A Foundation Language Model for Geoscience Knowledge Understanding and Utilization" in WSDM-2024
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
PyTorch Implementation of CLEAN-Contact: Contrastive Learning-enabled Enzyme Functional Annotation Prediction with Structural Inference
Uncover meaningful structures of latent spaces learned by generative models with flows!
Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality Instruction Tuning Dataset"
This repo implements many methods to retrieve molecules that are similar to a target molecule from a large molecule corpus.
[ICML 2024] LSH-Based Efficient Point Transformer (HEPT)
[AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
[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
The official code for "TaxDiff: Taxonomic-Guided Diffusion Model for Protein Sequence Generation"
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