ICLR24_Molecules_Generation.md

Molecules Generation - ICLR24

• Training-free Multi-objective Diffusion Model for 3D Molecule Generation
  [XU HAN](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=XU HAN), [Caihua Shan](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Caihua Shan), [Yifei Shen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yifei Shen), [Can Xu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Can Xu), [Han Yang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Han Yang), [Xiang Li](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiang Li), [Dongsheng Li](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Dongsheng Li)

• Domain-Agnostic Molecular Generation with Chemical Feedback
  [Yin Fang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yin Fang), [Ningyu Zhang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Ningyu Zhang), [Zhuo Chen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhuo Chen), [Lingbing Guo](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Lingbing Guo), [Xiaohui Fan](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiaohui Fan), [Huajun Chen ](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Huajun Chen)

• Searching for High-Value Molecules Using Reinforcement Learning and Transformers
  [Raj Ghugare](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Raj Ghugare), [Santiago Miret](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Santiago Miret), [Adriana Hugessen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Adriana Hugessen), [mariano Phielipp](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=mariano Phielipp), [Glen Berseth](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Glen Berseth)

• DecompOpt: Controllable and Decomposed Diffusion Models for Structure-based Molecular Optimization
  [Xiangxin Zhou](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiangxin Zhou), [Xiwei Cheng](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiwei Cheng), [Yuwei Yang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yuwei Yang), [Yu Bao](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yu Bao), [Liang Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Liang Wang), [Quanquan Gu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Quanquan Gu)

• Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
  [Tuan Le](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Tuan Le), [Julian Cremer](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Julian Cremer), [Frank Noe](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Frank Noe), [Djork-Arné Clevert](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Djork-Arné Clevert), [Kristof T. Schütt](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Kristof T. Schütt)

• Efficient Sharpness-Aware Minimization for Molecular Graph Transformer Models
  [Yili Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yili Wang), [Kaixiong Zhou](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Kaixiong Zhou), [Ninghao Liu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Ninghao Liu), [Ying Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Ying Wang), [Xin Wang ](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xin Wang)

• Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel
  [Xuan Li](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xuan Li), [Zhanke Zhou](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhanke Zhou), [Jiangchao Yao](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jiangchao Yao), [Yu Rong](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yu Rong), [Lu Zhang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Lu Zhang), [Bo Han](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Bo Han)

• Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
  [Zhilin Huang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhilin Huang), [Ling Yang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Ling Yang), [Xiangxin Zhou](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiangxin Zhou), [Zhilong Zhang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhilong Zhang), [Wentao Zhang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Wentao Zhang), [Xiawu Zheng](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiawu Zheng), [Jie Chen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jie Chen), [Yu Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yu Wang), [Bin CUI](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Bin CUI), [Wenming Yang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Wenming Yang)

• Removing Biases from Molecular Representations via Information Maximization
  [Chenyu Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Chenyu Wang), [Sharut Gupta](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Sharut Gupta), [Caroline Uhler](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Caroline Uhler), [Tommi Jaakkola](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Tommi Jaakkola)

• Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
  [Yanqiao Zhu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yanqiao Zhu), [Jeehyun Hwang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jeehyun Hwang), [Keir Adams](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Keir Adams), [Zhen Liu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhen Liu), [Bozhao Nan](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Bozhao Nan), [Brock Stenfors](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Brock Stenfors), [Yuanqi Du](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yuanqi Du), [Jatin Chauhan](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jatin Chauhan), [Olaf Wiest](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Olaf Wiest), [Olexandr Isayev](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Olexandr Isayev), [Connor Coley](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Connor Coley), [Yizhou Sun](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yizhou Sun), [Wei Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Wei Wang)

• Mol-Instructions: A Large-Scale Biomolecular Instruction Dataset for Large Language Models
  [Yin Fang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yin Fang), [Xiaozhuan Liang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiaozhuan Liang), [Ningyu Zhang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Ningyu Zhang), [Kangwei Liu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Kangwei Liu), [Rui Huang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Rui Huang), [Zhuo Chen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhuo Chen), [Xiaohui Fan](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiaohui Fan), [Huajun Chen](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Huajun Chen)

• GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation
  [Guikun Xu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Guikun Xu), [Yongquan Jiang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yongquan Jiang), [PengChuan Lei](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=PengChuan Lei), [Yan Yang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yan Yang), [Jim Chen ](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jim Chen)

• Towards 3D Molecule-Text Interpretation in Language Models
  [Sihang Li](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Sihang Li), [Zhiyuan Liu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Zhiyuan Liu), [Yanchen Luo](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yanchen Luo), [Xiang Wang](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiang Wang), [Xiangnan He](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Xiangnan He), [Kenji Kawaguchi](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Kenji Kawaguchi), [Tat-Seng Chua](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Tat-Seng Chua), [Qi Tian](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Qi Tian)

• Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks
  [Yuxuan Song](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Yuxuan Song), [Jingjing Gong](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jingjing Gong), [Hao Zhou](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Hao Zhou), [Mingyue Zheng](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Mingyue Zheng), [Jingjing Liu](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Jingjing Liu), [Wei-Ying Ma](https://iclr.cc/virtual/2024/papers.html?filter=authors&search=Wei-Ying Ma)

• Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets