ai4sci-research Goto Github PK

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A collection of projects in the field of AI4Sc4ience.

ai2bmd

AI-powered ab initio biomolecular dynamics simulation

ai4sci-micam

This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu, Tao Qin, Jie Wang, Yongdong Zhang, Feng Wu, Tie-Yan Liu. ICLR 2023.

ai4sci-research.github.io

awesome-biomolecule-language-cross-modeling

Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through Multi-Modal Learning: A Survey"

biot5

BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations (EMNLP 2023)

dmcg

dvmp

The official implementation of dual-view molecule pre-training.

fabind

FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)

mm-pde

[ICLR24] Better Neural PDE Solvers Through Data-Free Mesh Movers

mol-instructions

[ICLR 2024] Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models

molrl-mgpt

NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents

o-gnn

pdvn

The official code for PDVN: Retrosynthetic Planning with Dual Value Networks (ICML 2023)

proteinfolding

Official implementation of the paper "Co-evolution Transformer for Protein Contact Prediction"

quinnet

QuinNet: Efficiently Incorporating Quintuple Interactions into Geometric Deep Learning Force Fields (NeurIPS 2023)

ssm-dta

SSM-DTA: Breaking the Barriers of Data Scarcity in Drug-Target Affinity Prediction (Briefings in Bioinformatics 2023)

unifiedmolpretrain

Unified 2D and 3D Pre-Training of Molecular Representations