ICML 2022 Workshop AI4Science Submissions

Efficient Continuous Spatio-Temporal Simulation with Graph Spline Networks
Chuanbo Hua, Federico Berto, Michael Poli, Stefano Massaroli, Jinkyoo Park
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Oral
- Readers: Everyone
LinkBERT: Pretraining Language Models with Document Links
Michihiro Yasunaga, Jure Leskovec, Percy Liang
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Poster
- Readers: Everyone
Graphein - a Python Library for Geometric Deep Learning and Network Analysis on Biomolecular Structures and Interaction Networks
Arian Rokkum Jamasb, Ramon Viñas Torné, Eric J Ma, Yuanqi Du, Charles Harris, Kexin Huang, Dominic Hall, Pietro Lio, Tom Leon Blundell
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Understanding the evolution of tumours using hybrid deep generative models
Tom William Ouellette, Philip Awadalla
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Oral
- Readers: Everyone
On the Relationships between Graph Neural Networks for the Simulation of Physical Systems and Classical Numerical Methods
Artur Toshev, Ludger Paehler, Andrea Panizza, Nikolaus A. Adams
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Intelligent Digital Twins can Accelerate Scientific Discovery and Control Complex Multi-Physics Processes
Arden Phua, Gary W Delaney, Peter S. Cook, Chris H.J. Davies
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Reinforced Genetic Algorithm for Structure-based Drug Design
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Poster
- Readers: Everyone
Improving Subgraph Representation Learning via Multi-View Augmentation
Yili Shen, Jiaxu Yan, Cheng-Wei Ju, Jun Yi, Zhou Lin, Hui Guan
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Path Integral Stochastic Optimal Control for Sampling Transition Paths
Lars Holdijk, Yuanqi Du, Priyank Jaini, Ferry Hooft, Bernd Ensing, Max Welling
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Poster
- Readers: Everyone
Evaluating Self-Supervised Learned Molecular Graphs
Hanchen Wang, Shengchao Liu, Jean Kaddour, Qi Liu, Jian Tang, Matt Kusner, Joan Lasenby
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Unifying physical systems’ inductive biases in neural ODE using dynamics constraints
Yi Heng Lim, Muhammad Firmansyah Kasim
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
PowerGraph: Using neural networks and principal components to determine multivariate statistical power trade-offs
Ajinkya K Mulay, Sean P Lane, Erin Hennes
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
From Kepler to Newton: Explainable AI for Science Discovery
Zelong Li, Jianchao Ji, Yongfeng Zhang
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
Hao Tian, Xi Jiang, Sian Xiao, Hunter La Force, Eric Larson, Peng Tao
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
One-Shot Transfer Learning of Physics-Informed Neural Networks
Shaan Desai, Marios Mattheakis, Hayden Joy, Pavlos Protopapas, Stephen J. Roberts
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Weakly Supervised Inversion of Multi-physics Data for Geophysical Properties
Shihang Feng, Peng Jin, Yinpeng Chen, Xitong Zhang, Zicheng Liu, David Alumbaugh, Michael Commer, Youzuo Lin
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
How Much of the Chemical Space Has Been Explored? Selecting the Right Exploration Measure for Drug Discovery
Yutong Xie, Ziqiao Xu, Jiaqi Ma, Qiaozhu Mei
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
No Free Lunch from Deep Learning in Neuroscience: A Case Study through Models of the Entorhinal-Hippocampal Circuit
Rylan Schaeffer, Mikail Khona, Ila R Fiete
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Predicting generalization with degrees of freedom in neural networks
Erin Grant, Yan Wu
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Unsupervised Discovery of Inertial-Fusion Plasma Physics using Differentiable Kinetic Simulations and a Maximum Entropy Loss Function
Archis Joglekar, Alexander Thomas
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
MultiScale MeshGraphNets
Meire Fortunato, Tobias Pfaff, Peter Wirnsberger, Alexander Pritzel, Peter Battaglia
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
Learning to Solve PDE-constrained Inverse Problems with Graph Networks
Qingqing Zhao, David B. Lindell, Gordon Wetzstein
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Oral
- Readers: Everyone
Curvature-informed multi-task learning for graph networks
Alexander New, Michael J Pekala, Nam Q Le, Janna Domenico, Christine D. Piatko, Christopher D Stiles
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Poster
- Readers: Everyone
Neural Basis Functions for Accelerating Solutions to high Mach Euler Equations
David Witman, Alexander New, Hicham Alkandry, Honest Mrema
- Published: 15 Jun 2022, Last Modified: 05 May 2023
- ICML-AI4Science Poster
- Readers: Everyone
MAgNet: Mesh Agnostic Neural PDE Solver
Oussama Boussif, Dan Assouline, Loubna Benabbou, Yoshua Bengio
- Published: 15 Jun 2022, Last Modified: 22 Oct 2023
- ICML-AI4Science Poster
- Readers: Everyone