Benchmark suite for active learning (with surrogate models) in scientific discovery, featuring standardised tasks in materials science and biology 🧪🤖

Forecasting high-impact research topics via machine learning on evolving knowledge graphs

Interesting Scientific Idea Generation Using Knowledge Graphs and LLMs: Evaluations with 100 Research Group Leaders

The source code for running LLMs on the AAAR-1.0 benchmark.

Codebase for PINNacle: A Comprehensive Benchmark of Physics-Informed Neural Networks for Solving PDEs.

The official code for "Deep peak property learning for efficient chiral molecules ECD spectra prediction"

(PRL) Multimodal deep representation learning for quantum cross-platform verification

Physical units and unit-aware mathematical system in JAX for brain dynamics and AI4Science.

[NeurIPS 24] Can LLMs Solve Molecule Puzzles? A Multimodal Benchmark for Molecular Structure Elucidation

This repo implements many methods to retrieve molecules that are similar to a target molecule from a large molecule corpus.

This repo is for the Open Protein Instructions (OPI) project, aiming to build and release a high-quality and comprehensive protein instruction dataset with which LLMs can be adapted to protein-related tasks via instruction tuning and evaluated on these tasks.

PyTorch implemention of the Position-induced Transformer for operator learning in partial differential equations

第十九届“挑战杯”全国大学生课外学术科技作品竞赛

General flow field prediction for data-based optimization

Accelerate Molecular Biology Research with Machine Learning

Este proyecto es una aplicación web que utiliza la API de OpenAI para generar automáticamente presentaciones educativas. La aplicación permite a los usuarios ingresar información sobre el tema de la clase, la duración, el nivel educativo y las palabras clave relevantes.

Official PyTorch implementation of PTS/PSRN: Fast and efficient symbolic expression discovery through parallelized tree search. Evaluates millions of expressions simultaneously on GPU with automated subtree reuse.

「機械学習による分子最適化」のサポートページ

Variational Autoencoder (VAE)-based molecular SMILES string generator

The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)