Another blog post, another look at accepted papers for a major ML conference. NeurIPS joins the other major machine learning conferences (and others) in moving virtual this year, running from 6th – 12th December 2020. In a continuation of past posts (ICML 2020, NeurIPS 2019), I will highlight several of potential interest to the chem-/bio-informatics communities
The list of accepted papers can be found here, with 1,903 papers accepted out of 9,467 submissions (20% acceptance rate).
In addition to the main conference, there are several workshops highly related to the type of research undertaken in OPIG: Machine Learning in Structural Biology and Machine Learning for Molecules.
The usual caveat: given the large number of papers, these were selected either by “accident” (i.e. I stumbled across them in one way or another) or through a basic search (e.g. Ctrl+f “molecule”). If you find any I have missed, please reach out and I will update accordingly.
Title: RetroXpert: Decompose Retrosynthesis Prediction like A Chemist
Authors: Chaochao Yan (The University of Texas at Arlington) · Qianggang Ding (Tsinghua University) · Peilin Zhao (Tencent AI Lab) · Shuangjia Zheng (SUN YAT-SEN UNIVERSITY) · JINYU YANG (The University of Texas at Arlington) · Yang Yu (Tencent AI Lab) · Junzhou Huang (University of Texas at Arlington / Tencent AI Lab)
Preprint: https://chemrxiv.org/articles/preprint/Interpretable_Retrosynthesis_Prediction_in_Two_Steps/11869692/3
Title: GROVER: Self-Supervised Message Passing Transformer on Large-scale Molecular Graphs
Authors: Yu Rong (Tencent AI Lab) · Yatao Bian (Tencent AI Lab) · Tingyang Xu (Tencent AI Lab) · Weiyang Xie (Tencent AI Lab) · Ying WEI (Tencent AI Lab) · Wenbing Huang (Tsinghua University) · Junzhou Huang (University of Texas at Arlington / Tencent AI Lab)
Preprint: https://arxiv.org/abs/2007.02835
Title: Reinforced Molecular Optimization with Neighborhood-Controlled Grammars
Authors: Chencheng Xu (Tsinghua University) · Qiao Liu (Tsinghua University) · Minlie Huang (Tsinghua University) · Tao Jiang (University of California – Riverside)
Preprint: N/A
Title: Guiding Deep Molecular Optimization with Genetic Exploration
Authors: Sung-Soo Ahn (KAIST) · Junsu Kim (KAIST) · Hankook Lee (Korea Advanced Institute of Science and Technology) · Jinwoo Shin (KAIST)
Preprint: https://arxiv.org/abs/2007.04897
Title: Barking up the right tree: an approach to search over molecule synthesis DAGs
Authors: John Bradshaw (University of Cambridge/MPI IS Tübingen) · Brooks Paige (University College London) · Matt Kusner (University College London) · Marwin Segler (BenevolentAI) · José Miguel Hernández-Lobato (University of Cambridge)
ICML Workshop version: https://logicalreasoninggnn.github.io/papers/4.pdf
Title: Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining
Authors: Austin Tripp (University of Cambridge) · Erik Daxberger (University of Cambridge) · José Miguel Hernández-Lobato (University of Cambridge)
Preprint: https://arxiv.org/abs/2006.09191
Title: TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search
Authors: Tarun Gogineni (University of Michigan) · Ziping Xu (University of Michigan) · Exequiel Punzalan (University of Michigan) · Runxuan Jiang (University of Michigan) · Joshua Kammeraad (University of Michigan) · Ambuj Tewari (University of Michigan) · Paul Zimmerman (University of Michigan)
Preprint: https://arxiv.org/abs/2006.07078
Title: Attribution for Graph Neural Networks
Authors: Benjamin Sanchez-Lengeling (Google Research) · Jennifer Wei (Google Research) · Brian Lee (Google Inc.) · Emily Reif (Google) · Peter Wang (Columbia University) · Wesley Wei Qian (University of Illinois at Urbana-Champaign) · Kevin McCloskey (Google) · Lucy Colwell (Google) · Alexander Wiltschko (Google Brain)
Preprint: N/A
Title: Modern Hopfield Networks and Attention for Immune Repertoire Classification
Authors: Michael Widrich (LIT AI Lab / University Linz) · Bernhard Schäfl (JKU Linz) · Milena Pavlović (Department of Informatics, University of Oslo) · Hubert Ramsauer (LIT AI Lab, Institute for Machine Learning, Johannes Kepler University Linz, Austria) · Lukas Gruber (Johannes Kepler University) · Markus Holzleitner (LIT AI Lab / University Linz) · Johannes Brandstetter (LIT AI Lab / University Linz) · Geir Kjetil Sandve (Department of Informatics, University of Oslo) · Victor Greiff (Department of Immunology, University of Oslo) · Sepp Hochreiter (LIT AI Lab / University Linz / IARAI) · Günter Klambauer (LIT AI Lab / University Linz)
Preprint: https://arxiv.org/abs/2007.13505
