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Workshop

AI for Science: Progress and Promises

Yi Ding · Yuanqi Du · Tianfan Fu · Hanchen Wang · Anima Anandkumar · Yoshua Bengio · Anthony Gitter · Carla Gomes · Aviv Regev · Max Welling · Marinka Zitnik
Project Page [ Contact: ai4sciencecommunity@gmail.com ]

Video

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Schedule

Timezone: America/Los_Angeles
8:05 AM
Break
11:55 AM
Panel Panel
12:55 PM
Break
Discovering ordinary differential equations that govern time-series Poster
Sören Becker · Michal Klein · Alexander Neitz · Giambattista Parascandolo · Niki Kilbertus
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks Poster
Ryien Hosseini · Filippo Simini · Austin Clyde · Arvind Ramanathan
Structural Causal Model for Molecular Dynamics Simulation Oral
Qi Liu · Yuanqi Du · Fan Feng · Qiwei Ye · Jie Fu
Pre-training via Denoising for Molecular Property Prediction Poster
Sheheryar Zaidi · Michael Schaarschmidt · James Martens · Hyunjik Kim · Yee Whye Teh · Alvaro Sanchez Gonzalez · Peter Battaglia · Razvan Pascanu · Jonathan Godwin
Automated Protein Function Description for Novel Class Discovery Poster
Meet Barot · Vladimir Gligorijevic · Richard Bonneau · Kyunghyun Cho
Structure-Inducing Pre-training Poster
TestMatt TestMcDermott · Brendan Yap · Peter Szolovits · Marinka Zitnik
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design Poster
Ilia Igashov · Hannes Stärk · Clément Vignac · Victor Garcia Satorras · Pascal Frossard · Max Welling · Michael Bronstein · Bruno Correia
Bi-channel Masked Graph Autoencoders for Spatially Resolved Single-cell Transcriptomics Data Imputation Poster
Hongzhi Wen · Wei Jin · Jiayuan Ding · Christopher Xu · Yuying Xie · Jiliang Tang
Graph Neural Networks for Multimodal Single-Cell Data Integration Poster
Hongzhi Wen · Jiayuan Ding · Wei Jin · Yiqi Wang · Yuying Xie · Jiliang Tang
A Pareto-optimal compositional energy-based model for sampling and optimization of protein sequences Poster
Nataša Tagasovska · Nathan Frey · Andreas Loukas · Isidro Hotzel · Julien Lafrance-Vanasse · Ryan Kelly · Yan Wu · Arvind Rajpal · Richard Bonneau · Kyunghyun Cho · Stephen Ra · Vladimir Gligorijevic
Retrieval-based Controllable Molecule Generation Poster
Jack Wang · Weili Nie · Zhuoran Qiao · Chaowei Xiao · Richard Baraniuk · Anima Anandkumar
Minimax Optimal Kernel Operator Learning via Multilevel Training Poster
Jikai Jin · Yiping Lu · Jose Blanchet · Lexing Ying
Knowledge-Guided Transfer Learning for Modeling Subsurface Phenomena Under Data Paucity Poster
Nikhil Muralidhar · NIcholas Lubbers · Mohamed Mehana · Naren Ramakrishnan · Anuj Karpatne
Tabular deep learning when $d \gg n$ by using an auxiliary knowledge graph Poster
Camilo Ruiz · Hongyu Ren · Kexin Huang · Jure Leskovec
PropertyDAG: Multi-objective Bayesian optimization of partially ordered, mixed-variable properties for biological sequence design Poster
Ji Won Park · Samuel Stanton · Saeed Saremi · Andrew Watkins · Stephen Ra · Vladimir Gligorijevic · Kyunghyun Cho · Richard Bonneau
Resolving Computational Challenges in Accelerating Electronic Structure Calculations using Machine Learning Poster
James S Fox · J. Adam Stephens · Normand Modine · Laura Swiler · Sivasankaran Rajamanickam
Conditioned Spatial Downscaling of Climate Variables Poster
Alex Hung · Evan Becker · Ted Zadouri · Aditya Grover
Incorporating Higher Order Constraints for Training Surrogate Models to Solve Inverse Problems Poster
Jihui Jin · Nick Durofchalk · Richard Touret · Karim Sabra · Justin Romberg
Incremental Fourier Neural Operator Poster
Jiawei Zhao · Robert Joseph George · Yifei Zhang · Zongyi Li · Anima Anandkumar
Neural Unbalanced Optimal Transport via Cycle-Consistent Semi-Couplings Poster
Frederike Lübeck · Charlotte Bunne · Gabriele Gut · Jacobo Sarabia del Castillo · Lucas Pelkmans · David Alvarez-Melis
FALCON: Fourier Adaptive Learning and Control for Disturbance Rejection Under Extreme Turbulence Poster
Sahin Lale · Peter Renn · Kamyar Azizzadenesheli · Babak Hassibi · Morteza Gharib · Anima Anandkumar
Toward Human-AI Co-creation to Accelerate Material Discovery Poster
Dmitry Zubarev · Carlos Raoni Mendes · Emilio Vital Brazil · Renato Cerqueira · Kristin Schmidt · Vinicius Segura · Juliana Ferreira · Daniel Sanders
Robust task-specific adaption of models for drug-target interaction prediction Poster
Emma Svensson · Pieter-Jan Hoedt · Sepp Hochreiter · Günter Klambauer
Surrogate modeling of stress fields in periodic polycrystalline microstructures using U-Net and Fourier neural operators Poster
Sarthak Kapoor · Jaber Mianroodi · Bob Svendsen · Mohammad Khorrami · Nima Siboni
Deep Learning for Reference-Free Geolocation of Poplar Trees Poster
Cai John · Owen Queen · Scott Emrich · Wellington Muchero
Solar Flare Forecasting with Data-driven Interpretable Model Poster
JiaMeng Lv · Peng Jia · 陈风 · 杨过 · Tie Liu
So ManyFolds, So Little Time: Efficient Protein Structure Prediction with pLMs and MSAs Poster
Thomas D Barrett · Amelia Villegas-Morcillo · Louis Robinson · Benoit Gaujac · David Admète · Elia Saquand · Karim Beguir · Arthur Flajolet
SRSD: Rethinking Datasets of Symbolic Regression for Scientific Discovery Poster
Yoshitomo Matsubara · Naoya Chiba · Ryo Igarashi · Yoshitaka Ushiku
Diffusion-based Molecule Generation with Informative Prior Bridges Poster
Chengyue Gong · Lemeng Wu · Xingchao Liu · Mao Ye · Qiang Liu
Multiresolution Mesh Networks For Learning Dynamical Fluid Simulations Poster
Bach Nguyen · Truong Son Hy · Long Tran-Thanh · Risi Kondor
Li-ion Battery Material phase prediction through Hierarchical Curriculum Learning Poster
Anika Tabassum · Nikhil Muralidhar · Ramakrishnan Kannan · Srikanth Allu
HotProtein: A Novel Framework for Protein Thermostability Prediction and Editing Poster
Tianlong Chen · Chengyue Gong · Daniel Diaz · Xuxi Chen · Jordan Wells · Qiang Liu · Zhangyang Wang · Andrew Ellington · Alex Dimakis · Adam Klivans
Structure-Aware Antibiotic Resistance Classification using Graph Neural Networks Poster
Aymen Qabel · Sofiane ENNADIR · Giannis Nikolentzos · Johannes Lutzeyer · Michail Chatzianastasis · Henrik Boström · Michalis Vazirgiannis
MoleculeCLIP: Learning Transferable Molecule Multi-Modality Models via Natural Language Poster
Shengchao Liu · Weili Nie · Chengpeng Wang · Jiarui Lu · Zhuoran Qiao · Ling Liu · Jian Tang · Anima Anandkumar · Chaowei Xiao
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning Poster
Austin Atsango · Nathaniel Diamant · Ziqing Lu · Tommaso Biancalani · Gabriele Scalia · Kangway Chuang
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Poster
Xiang Fu · Zhenghao Wu · Wujie Wang · Tian Xie · Sinan Keten · Rafael Gomez-Bombarelli · Tommi Jaakkola
Spatio-Temporal Weathering Predictions in the Sparse Data Regime with Gaussian Processes Poster
Giovanni De Felice · Vladimir Gusev · John Goulermas · Michael Gaultois · Matthew Rosseinsky · Catherine Gauvin
An AI-Assisted Labeling Tool for Cataloging High-Resolution Images of Galaxies Poster
Gustavo Perez · Sean Linden · Timothy McQuaid · Matteo Messa · Daniela Calzetti · Subhransu Maji
Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction Poster
Alan Kai Hassen · Paula Torren-Peraire · Samuel Genheden · Jonas Verhoeven · Mike Preuss · Igor Tetko
Zero or Infinite Data? Knowledge Synchronized Machine Learning Emulation Poster
Xihaier Luo · Wei Xu · Yihui Ren · Shinjae Yoo · Balu Nadiga · Ahsan Kareem
Re-Evaluating Chemical Synthesis Planning Algorithms Poster
Austin Tripp · Krzysztof Maziarz · Sarah Lewis · Guoqing Liu · Marwin Segler
Substructure-Atom Cross Attention for Molecular Representation Learning Poster
Jiye Kim · Seungbeom Lee · Dongwoo Kim · Sungsoo Ahn · Jaesik Park
Interdisciplinary Discovery of Nanomaterials Based on Convolutional Neural Networks Poster
Tong Xie · Yuwei Wan · Weijian Li · Qingyuan Linghu · Shaozhou Wang · Yalun Cai · Chunyu Kit · Han Liu · Clara Grazian · Bram Hoex
Using Sum-Product Networks to estimate neural population stutcture in the brain Poster
Koosha Khalvati · Samantha Johnson · Stefan Mihalas · Michael Buice
Deconvolution of Astronomical Images with Deep Neural Networks Poster
Hong Wang · Sreevarsha Sreejith · Yuewei Lin · Nesar Ramachandra · Anže Slosar · Shinjae Yoo
Adaptive Bias Correction for Improved Subseasonal Forecast Poster
Soukayna Mouatadid · Paulo Orenstein · Genevieve Flaspohler · Judah Cohen · Miruna Oprescu · Ernest Fraenkel · Lester Mackey
Learning Controllable Adaptive Simulation for Multi-scale Physics Poster
Tailin Wu · Takashi Maruyama · Qingqing Zhao · Gordon Wetzstein · Jure Leskovec
Learning Efficient Hybrid Particle-continuum Representations of Non-equilibrium N-body Systems Poster
Tailin Wu · Michael Sun · Hsuan-Gu Chou · Pranay Reddy Samala · Sithipont Cholsaipant · Sophia Kivelson · Jacqueline Yau · Rex Ying · E. Paulo Alves · Jure Leskovec · Frederico Fiuza
Toward Neural Network Simulation of Variational Quantum Algorithms Poster
Oliver Knitter · James Stokes · Shravan Veerapaneni
Privileged Deep Symbolic Regression Poster
Luca Biggio · Tommaso Bendinelli · Pierre-alexandre Kamienny
Simulation-Based Parallel Training Poster
Lucas Meyer · Alejandro Ribes · Bruno Raffin
Fourier Neural Operator for Plasma Modelling Poster
Vignesh Gopakumar · Stanislas Pamela · Lorenzo Zanisi · Zongyi Li · Anima Anandkumar
Standardization of chemical compounds using language modeling Poster
Miruna Cretu · Alessandra Toniato · Alain C. Vaucher · Amol Thakkar · Amin Debabeche · Teodoro Laino
Data-Driven Computational Imaging for Scientific Discovery Poster
Andrew Olsen · Yolanda Hu · Vidya Ganapati
De novo PROTAC design using graph-based deep generative models Poster
Divya Nori · Connor Coley · Rocío Mercado
Conditional Invariances for Conformer Invariant Protein Representations Poster
Balasubramaniam Srinivasan · Vassilis Ioannidis · Soji Adeshina · Mayank Kakodkar · George Karypis · Bruno Ribeiro
RLCG: When Reinforcement Learning Meets Coarse Graining Poster
Shenghao Wu · Tianyi Liu · Zhirui Wang · Wen Yan · Yingxiang Yang
Neurosymbolic Programming for Science Poster
Jennifer J Sun · Megan Tjandrasuwita · Atharva Sehgal · Armando Solar-Lezama · Swarat Chaudhuri · Yisong Yue · Omar Costilla Reyes
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Poster
Gabriele Corso · Hannes Stärk · Bowen Jing · Regina Barzilay · Tommi Jaakkola
D-CIPHER: Discovery of Closed-form Partial Differential Equations Poster
Krzysztof Kacprzyk · Zhaozhi Qian · Mihaela van der Schaar
Xtal2DoS: Attention-based Crystal to Sequence Learning for Density of States Prediction Poster
Junwen Bai · Yuanqi Du · Yingheng Wang · Shufeng Kong · John Gregoire · Carla Gomes
Symbolic-Model-Based Reinforcement Learning Poster
Pierre-alexandre Kamienny · Sylvain Lamprier
Towards Learned Simulators for Cell Migration Poster
Koen Minartz · Yoeri Poels · Vlado Menkovski
Flow Annealed Importance Sampling Bootstrap Poster
Laurence Midgley · Vincent Stimper · Gregor Simm · Bernhard Schölkopf · José Miguel Hernández-Lobato
Supervised Pretraining for Molecular Force Fields and Properties Prediction Poster
Xiang Gao · Weihao Gao · Wenzhi Xiao · Zhirui Wang · Chong Wang · Liang Xiang
Learning Regularized Positional Encoding for Molecular Prediction Poster
Xiang Gao · Weihao Gao · Wenzhi Xiao · Zhirui Wang · Chong Wang · Liang Xiang
Continuous PDE Dynamics Forecasting with Implicit Neural Representations Poster
Yuan Yin · Matthieu Kirchmeyer · Jean-Yves Franceschi · Alain Rakotomamonjy · Patrick Gallinari
Meta-learning Adaptive Deep Kernel Gaussian Processes for Molecular Property Prediction Poster
Wenlin Chen · Austin Tripp · José Miguel Hernández-Lobato
Physics-Guided Discovery of Highly Nonlinear Parametric Partial Differential Equations Poster
Yingtao Luo · Qiang Liu · Yuntian Chen · Wenbo Hu · TIAN TIAN · Jun Zhu
Chemistry Guided Molecular Graph Transformer Poster
Peisong Niu · Tian Zhou · Qingsong Wen · Liang Sun · Tao Yao
Retrosynthesis Prediction Revisited Poster
Hongyu Tu · Shantam Shorewala · Tengfei Ma · Veronika Thost
Optimizing Intermediate Representations of Generative Models for Phase Retrieval Poster
Tobias Uelwer · Sebastian Konietzny · Stefan Harmeling
Bayesian parameter inference of a vortically perturbed flame model for the prediction of thermoacoustic instability Poster
Max Croci · Joel Vasanth · Ushnish Sengupta · Ekrem Ekici · Matthew Juniper