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Retrosynthesis Prediction with Local Template Retrieval
Shufang Xie, Rui Yan, Junliang Guo +3
Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods…
Pointerformer: Deep Reinforced Multi-Pointer Transformer for the Traveling Salesman Problem
Yan Jin, Yuandong Ding, Xuanhao Pan +5
Traveling Salesman Problem (TSP), as a classic routing optimization problem originally arising in the domain of transportation and logistics, has become a critical task in broader…
Retrosynthetic Planning with Dual Value Networks
Guoqing Liu, Di Xue, Shufang Xie +7
Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design…
Inspector: Pixel-Based Automated Game Testing via Exploration, Detection, and Investigation
Guoqing Liu, Mengzhang Cai, Li Zhao +4
Deep reinforcement learning (DRL) has attracted much attention in automated game testing. Early attempts rely on game internal information for game space exploration, thus requirin…
RetroGraph: Retrosynthetic Planning with Graph Search
Shufang Xie, Rui Yan, Peng Han +5
Retrosynthetic planning, which aims to find a reaction pathway to synthesize a target molecule, plays an important role in chemistry and drug discovery. This task is usually modele…
Direct Molecular Conformation Generation
Jinhua Zhu, Yingce Xia, Chang Liu +9
Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previou…
GNN is a Counter? Revisiting GNN for Question Answering
Kuan Wang, Yuyu Zhang, Diyi Yang +2
Question Answering (QA) has been a long-standing research topic in AI and NLP fields, and a wealth of studies have been conducted to attempt to equip QA systems with human-level re…
Suphx: Mastering Mahjong with Deep Reinforcement Learning
Junjie Li, Sotetsu Koyamada, Qiwei Ye +7
Artificial Intelligence (AI) has achieved great success in many domains, and game AI is widely regarded as its beachhead since the dawn of AI. In recent years, studies on game AI h…
Competitive Bridge Bidding with Deep Neural Networks
Jiang Rong, Tao Qin, Bo An
The game of bridge consists of two stages: bidding and playing. While playing is proved to be relatively easy for computer programs, bidding is very challenging. During the bidding…