NeurIPS 2023 Workshop AI4Mat Submissions

Deep inverse design of hydrophobic patches on DNA origami for mesoscale assembly of superlattices
Po-An Lin, Simiao Ren, Jonathan Caswell Piland, Leslie M. Collins, Stefan Zauscher, Yonggang Ke, Gaurav Arya
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
Xiang Fu, Tian Xie, Andrew Scott Rosen, Tommi Jaakkola, Jake Allen Smith
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
ExPT: Synthetic Pretraining for Few-Shot Experimental Design
Tung Nguyen, Sudhanshu Agrawal, Aditya Grover
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Active learning for excited states dynamics simulations to discover molecular degradation pathways
Chen Zhou, Prashant Kumar, Daniel Escudero, Pascal Friederich
- Published: 27 Oct 2023, Last Modified: 04 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
AdsorbRL: Deep Multi-Objective Reinforcement Learning for Inverse Catalysts Design
Romain Lacombe, Lucas Hendren, Khalid El-Awady
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Multi-objective Evolutionary Design of Microstructures using Diffusion Autoencoders
Anirudh Suresh, Devesh Shah, Alemayehu S Admasu, Devesh Upadhyay, Kalyanmoy Deb
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Eco-Comp: Towards Responsible Computing in Materials Science
Sai Lingampalli, El Tayeb Bentria, Fadwa El Mellouhi
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction
Han Qi, Stefano Rando, Xinyang Geng, Iku Ohama, Aviral Kumar, Sergey Levine
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Unveiling the Secrets of $^1$H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
Oliver Schilter, Marvin Alberts, Federico Zipoli, Alain C. Vaucher, Philippe Schwaller, Teodoro Laino
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Learning Conditional Policies for Crystal Design Using Offline Reinforcement Learning
Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran, Sarath Chandar
- Published: 27 Oct 2023, Last Modified: 05 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M Smedskjaer, Sayan Ranu, N M Anoop Krishnan
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling
Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar, Matthew Spellings, Mikhail Galkin, Santiago Miret
- Published: 27 Oct 2023, Last Modified: 03 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
HoneyBee: Progressive Instruction Finetuning of Large Language Models for Materials Science
Yu Song, Santiago Miret, Huan Zhang, Bang Liu
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Active Causal Machine Learning for Molecular Property Prediction
Zachary R Fox, Ayana Ghosh
- Published: 03 Nov 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
MatKG-2: Unveiling precise material science ontology through autonomous committees of LLMs
Vineeth Venugopal, Elsa Olivetti
- Published: 27 Oct 2023, Last Modified: 06 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
A Generative Model for Accelerated Inverse Modelling Using a Novel Embedding for Continuous Variables
Sebastien Bompas, Stefan Sandfeld
- Published: 27 Oct 2023, Last Modified: 25 Nov 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Extremely Noisy 4D-TEM Strain Mapping Using Cycle Consistent Spatial Transforming Autoencoders
Shuyu Qin, Joshua Agar, Nhan Tran
- Published: 27 Oct 2023, Last Modified: 03 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Understanding Experimental Data by Identifying Symmetries with Deep Learning
Yichen Guo, Shuyu Qin, Joshua Agar
- Published: 27 Oct 2023, Last Modified: 04 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Phonon predictions with E(3)-equivariant graph neural networks
Shiang Fang, Mario Geiger, Joseph Checkelsky, Tess Smidt
- Published: 27 Oct 2023, Last Modified: 03 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Distributed Reinforcement Learning for Molecular Design: Antioxidant case
Huanyi Qin, Denis Akhiyarov, Kenneth Chiu, Mauricio Araya-Polo
- Published: 27 Oct 2023, Last Modified: 01 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Rapid Fitting of Band-Excitation Piezoresponse Force Microscopy Using Physics Constrained Unsupervised Neural Networks
Alibek T Kaliyev, Ryan F Forelli, Shuyu Qin, Yichen Guo, Seda Memik, Michael W. Mahoney, Amir Gholami, Nhan Tran, Philip Harris, Martin Takáč, Joshua Agar
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Searching for High-Value Molecules Using Reinforcement Learning and Transformers
Raj Ghugare, Santiago Miret, Adriana Hugessen, Mariano Phielipp, Glen Berseth
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Evaluating AI-guided Design for Scientific Discovery
Michael Pekala, Elizabeth Ann Pogue, Kyle McElroy, Alexander New, Gregory Bassen, Brandon Wilfong, Janna Domenico, Tyrel McQueen, Christopher D Stiles
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, C. Lawrence Zitnick, Zachary Ward Ulissi
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Gotta be SAFE: A new Framework for Molecular Design
Emmanuel Noutahi, Cristian Gabellini, Michael Craig, Jonathan Siu Chi Lim, Prudencio Tossou
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone