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Fri Dec 02 06:00 AM -- 06:30 AM (PST) None
Opening Remarks
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 06:30 AM -- 07:30 AM (PST) None
Everyday Research Challenges in AI for Automated Materials Design
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 07:30 AM -- 08:00 AM (PST) None
AI-Guided Design Keynote
In AI for Accelerated Materials Design (AI4Mat)
Elsa Olivetti
Fri Dec 02 08:00 AM -- 08:30 AM (PST) None
Coffee Break
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 08:30 AM -- 08:40 AM (PST) None
Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science
In AI for Accelerated Materials Design (AI4Mat)
Santiago Miret · Kin Long Kelvin Lee · Carmelo Gonzales · Marcel Nassar · Krzysztof Sadowski
[ OpenReview] 
Fri Dec 02 08:40 AM -- 08:50 AM (PST) None
Accelerating the Discovery of Rare Materials with Bounded Optimization Techniques
In AI for Accelerated Materials Design (AI4Mat)
Alexander E. Siemenn · zekun ren · Qianxiao Li · Tonio Buonassisi
[ OpenReview] 
Fri Dec 02 08:50 AM -- 09:00 AM (PST) None
A Data-efficient Multiobjective Machine Learning Method For 3D-printed Architected Materials Design
In AI for Accelerated Materials Design (AI4Mat)
Bo Peng · Ye Wei · Yu Qin · Jiabao Dai · Liuliu Han · Yue Li · Peng Wen
[ OpenReview] 
Fri Dec 02 09:00 AM -- 09:10 AM (PST) None
MolPAL: Software for Sample Efficient High-Throughput Virtual Screening
In AI for Accelerated Materials Design (AI4Mat)
David Graff · Connor Coley
[ OpenReview] 
Fri Dec 02 09:10 AM -- 09:30 AM (PST) None
AI-Guided Design Spotlight Q&A
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 09:30 AM -- 10:30 AM (PST) None
Poster Session
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 10:30 AM -- 11:00 AM (PST) None
Lunch
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 11:00 AM -- 11:30 AM (PST) None
Automated Materials Synthesis Keynote
In AI for Accelerated Materials Design (AI4Mat)
Connor Coley
Fri Dec 02 11:30 AM -- 11:40 AM (PST) None
Element-Wise Formulation of Inorganic Retrosynthesis
In AI for Accelerated Materials Design (AI4Mat)
Seongmin Kim · Juhwan Noh · Geun Ho Gu · SHU-AN CHEN · Yousung Jung
[ OpenReview] 
Fri Dec 02 11:40 AM -- 11:50 AM (PST) None
A High-Throughput Platform for Efficient Exploration of Polypeptides Chemical Space via Automation and Machine Learning
In AI for Accelerated Materials Design (AI4Mat)
Guangqi Wu · Connor Coley · Hua Lu
[ OpenReview] 
Fri Dec 02 11:50 AM -- 12:00 PM (PST) None
Differential top-k learning for template-based single-step retrosynthesis
In AI for Accelerated Materials Design (AI4Mat)
Andres M Bran · Philippe Schwaller
[ OpenReview] 
Fri Dec 02 12:00 PM -- 12:10 PM (PST) None
A self-driving laboratory optimizes a scalable materials manufacturing process
In AI for Accelerated Materials Design (AI4Mat)
Connor Rupnow · Benjamin MacLeod · Mehrdad Mokhtari · Karry Ocean · Kevan Dettelbach · Daniel Lin · Fraser Parlane · Hsi Chiu · Michael Rooney · Christopher Waizenegger · Elija de Hoog · Curtis Berlinguette
[ OpenReview] 
Fri Dec 02 12:10 PM -- 12:30 PM (PST) None
Automated Materials Synthesis Spotlight Q&A
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 12:30 PM -- 01:00 PM (PST) None
Automated Materials Characterization Keynote
In AI for Accelerated Materials Design (AI4Mat)
Huolin Xin
Fri Dec 02 01:00 PM -- 01:30 PM (PST) None
Coffee Break
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 01:30 PM -- 01:40 PM (PST) None
Robust design of semi-automated clustering models for 4D-STEM datasets
In AI for Accelerated Materials Design (AI4Mat)
Alexandra Bruefach · Colin Ophus · Mary Scott
[ OpenReview] 
Fri Dec 02 01:40 PM -- 01:50 PM (PST) None
A Survey on Evaluation Metrics for Synthetic Material Micro-Structure Images from Generative Models
In AI for Accelerated Materials Design (AI4Mat)
Devesh Shah · Anirudh Suresh · Alemayehu Solomon Admasu · devesh upadhyay · Kalyanmoy Deb
[ OpenReview] 
Fri Dec 02 01:50 PM -- 02:00 PM (PST) None
Experimental platform and digital twin for AI-driven materials optimization and discovery for microelectronics using atomic layer deposition
In AI for Accelerated Materials Design (AI4Mat)
Angel Yanguas-Gil · Steve Letourneau · Noah Paulson · Jeffrey Elam
[ OpenReview] 
Fri Dec 02 02:00 PM -- 02:10 PM (PST) None
The Largest Knowledge Graph in Materials Science - Entities, Relations, and Link Prediction through Graph Representation Learning
In AI for Accelerated Materials Design (AI4Mat)
Vineeth Venugopal · Sumit Pai · Elsa Olivetti
[ OpenReview] 
Fri Dec 02 02:10 PM -- 02:30 PM (PST) None
Automated Materials Synthesis Spotlight Q&A
In AI for Accelerated Materials Design (AI4Mat)
Fri Dec 02 02:30 PM -- 03:00 PM (PST) None
Closing Remarks
In AI for Accelerated Materials Design (AI4Mat)
None
Conformer Search Using SE3-Transformers and Imitation Learning
In AI for Accelerated Materials Design (AI4Mat)
Luca Thiede · Santiago Miret · Krzysztof Sadowski · Haoping Xu · Mariano Phielipp · Alan Aspuru-Guzik
None
A deep learning and data archaeology approach for mosquito repellent discovery
In AI for Accelerated Materials Design (AI4Mat)
Jennifer Wei · Marnix Vlot · Benjamin Sanchez-Lengeling · Brian Lee · Luuk Berning · Martijn Vos · Rob Henderson · Wesley Qian · D. Michael Ando · Kurt Groetsch · Richard Gerkin · Alexander Wiltschko · Koen Dechering
None
Autonomous Materials Discovery for Organic Photovoltaics
In AI for Accelerated Materials Design (AI4Mat)
Changhyun Hwang · Seungjoo Yi · David Friday · Nicholas Angello · Tiara Torres-Flores · Nick Jackson · Martin Burke · Charles Schroeder · Ying Diao
None
AI-assisted chemical reaction impurity prediction and propagation
In AI for Accelerated Materials Design (AI4Mat)
Somesh Mohapatra · Daniel Griffin
None
Graph Contrastive Learning for Materials
In AI for Accelerated Materials Design (AI4Mat)
Teddy Koker · Keegan Quigley · Will Spaeth · Nathan Frey · Lin Li
None
Multivariate Prediction Intervals for Random Forests
In AI for Accelerated Materials Design (AI4Mat)
Brendan Folie · Maxwell Hutchinson
None
Extracting Structural Motifs from Pair Distribution Function Data of Nanostructures using Explainable Machine Learning
In AI for Accelerated Materials Design (AI4Mat)
Andy S. Anker · Emil Thyge Skaaning Kjær · Mikkel Juelsholt · Troels Christiansen · Susanne Skjærvø · Mads Jørgensen · Innokenty Kantor · Daniel Sørensen · Simon J. L. Billinge · Raghavendra Selvan · Kirsten Jensen
None
PhAST: Physics-Aware, Scalable, and Task-specific GNNs for accelerated catalyst design
In AI for Accelerated Materials Design (AI4Mat)
ALEXANDRE DUVAL · Victor Schmidt · Alex Hernandez-Garcia · Santiago Miret · Yoshua Bengio · David Rolnick
None
Deep Reinforcement Learning for Inverse Inorganic Materials Design
In AI for Accelerated Materials Design (AI4Mat)
Elton Pan · Christopher Karpovich · Elsa Olivetti
None
Integrating AI, automation and multiscale simulations for end-to-end design of phase-separating proteins
In AI for Accelerated Materials Design (AI4Mat)
Arvind Ramanathan
None
Multi-Objective GFlowNets
In AI for Accelerated Materials Design (AI4Mat)
Moksh Jain · Sharath Chandra Raparthy · Alex Hernandez-Garcia · Jarrid Rector-Brooks · Yoshua Bengio · Santiago Miret · Emmanuel Bengio
None
Generative Design of Material Microstructures for Organic Solar Cells using Diffusion Models
In AI for Accelerated Materials Design (AI4Mat)
Ethan Herron · Xian Yeow Lee · Aditya Balu · Baskar Ganapathysubramanian · Soumik Sarkar · Adarsh Krishnamurthy
None
Assessing multi-objective optimization of molecules with genetic algorithms against relevant baselines
In AI for Accelerated Materials Design (AI4Mat)
Nathanael Kusanda · Gary Tom · Riley Hickman · AkshatKumar Nigam · Kjell Jorner · Alan Aspuru-Guzik
None
Information Recovery via Matrix Completion for Piezoresponse Force Microscopy Data
In AI for Accelerated Materials Design (AI4Mat)
Henry Yuchi · Kerisha Williams · Gardy Ligonde · Matthew Repasky · Yao Xie · Nazanin Bassiri-Gharb
None
Self-driving Multimodal Studies at User Facilities
In AI for Accelerated Materials Design (AI4Mat)
Phillip M Maffettone · Daniel Allan · Stuart Campbell · Matthew Carbone · Thomas Caswell · Brian DeCost · Dmitri Gavrilov · Marcus Hanwell · Howie Joress · Joshua Lynch · Bruce Ravel · Stuart Wilkins · Jakub Wlodek · Daniel Olds
None
On Multi-information source Constraint Active Search
In AI for Accelerated Materials Design (AI4Mat)
Gustavo Malkomes · Bolong Cheng · Santiago Miret
None
Human-in-the-Loop Approaches For Task Guidance In Manufacturing Settings
In AI for Accelerated Materials Design (AI4Mat)
Ramesh Manuvinakurike · Santiago Miret · Richard Beckwith · Saurav Sahay · Giuseppe Raffa
None
Is GPT-3 all you need for machine learning for chemistry?
In AI for Accelerated Materials Design (AI4Mat)
Kevin Jablonka · Philippe Schwaller · Berend Smit
None
More trustworthy Bayesian optimization of materials properties by adding human into the loop
In AI for Accelerated Materials Design (AI4Mat)
Armi Tiihonen · Louis Filstroff · Petrus Mikkola · Emma Lehto · Samuel Kaski · Milica Todorović · Patrick Rinke
None
Actively Learning Costly Reward Functions for Reinforcement Learning
In AI for Accelerated Materials Design (AI4Mat)
André Eberhard · Houssam Metni · Georg Fahland · Alexander Stroh · Pascal Friederich
None
MEGAN: Multi Explanation Graph Attention Network
In AI for Accelerated Materials Design (AI4Mat)
Jonas Teufel · Luca Torresi · Patrick Reiser · Pascal Friederich
None
Transfer Learning Lithium and Electrolyte Potential Energy Surfaces from Pure and Hybrid DFT
In AI for Accelerated Materials Design (AI4Mat)
James Stevenson · Leif Jacobson · Garvit Agarwal · Steven Dajnowicz
None
DeepStruc: Towards structure solution from pair distribution function data using deep generative models
In AI for Accelerated Materials Design (AI4Mat)
Emil Thyge Skaaning Kjær · Andy S. Anker · Marcus Weng · Simon J. L. Billinge · Raghavendra Selvan · Kirsten Jensen
None
A Generalized Framework for Microstructural Optimization using Neural Networks
In AI for Accelerated Materials Design (AI4Mat)
Saketh Sridhara · Aaditya Chandrasekhar · Krishnan Suresh
None
Group SELFIES: A Robust Fragment-Based Molecular String Representation
In AI for Accelerated Materials Design (AI4Mat)
Austin Cheng · Andy Cai · Santiago Miret · Gustavo Malkomes · Mariano Phielipp · Alan Aspuru-Guzik
None
Neural Structure Fields with Application to Crystal Structure Auto-Encoders
In AI for Accelerated Materials Design (AI4Mat)
Naoya Chiba · Yuta Suzuki · Tatsunori Taniai · Ryo Igarashi · Yoshitaka Ushiku · Kotaro Saito · Kanta Ono
None
Hyperparameter Optimization of Graph Neural Networks for the OpenCatalyst Dataset: A Case Study
In AI for Accelerated Materials Design (AI4Mat)
Carmelo Gonzales · Eric Lee · Kin Long Kelvin Lee · Joyce Tang · Santiago Miret
None
Geometric Considerations for Normalization Layers in Equivariant Neural Networks
In AI for Accelerated Materials Design (AI4Mat)
Max Aalto · Ekdeep S Lubana · Hidenori Tanaka