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Workshop

AI for Accelerated Materials Design (AI4Mat-2023)

Santiago Miret ⋅ Benjamin Sanchez-Lengeling ⋅ Jennifer Wei ⋅ Vineeth Venugopal ⋅ Marta Skreta ⋅ N M Anoop Krishnan
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Abstract

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Schedule

Timezone: America/Los_Angeles
6:15 AM
Opening Remarks
Santiago Miret ⋅ Benjamin Sanchez-Lengeling ⋅ Jennifer Wei ⋅ Vineeth Venugopal ⋅ Marta Skreta ⋅ N M Anoop Krishnan
6:30 AM
Sim2Mat Lightning Talk - Rama Vasudevan
Rama K Vasudevan
7:15 AM
Sim2Mat Lightning Talk Panel
Rama K Vasudevan ⋅ Maria Chan ⋅ Vijay Narasimhan
7:40 AM
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling
Kin Long Kelvin Lee ⋅ Carmelo Gonzales ⋅ Marcel Nassar ⋅ Matthew Spellings ⋅ Michael Galkin ⋅ Santiago Miret
7:50 AM
Investigating extrapolation and low-data challenges via contrastive learning of chemical compositions
Federico Ottomano ⋅ Giovanni De Felice ⋅ Rahul Savani ⋅ Vladimir Gusev ⋅ Matthew Rosseinsky
8:00 AM
Coffee Break
8:30 AM
Exploring Organic Syntheses through Natural Language
Andres M Bran ⋅ Cheng-Hua Huang ⋅ Philippe Schwaller
8:40 AM
ExPT: Synthetic Pretraining for Few-Shot Experimental Design
Tung Nguyen ⋅ Sudhanshu Agrawal ⋅ Aditya Grover
8:50 AM
Accelerated Sampling of Rare Events using a Neural Network Bias Potential
Xinru Hua ⋅ Rasool Ahmad ⋅ Jose Blanchet ⋅ Wei Cai
9:00 AM
Learning Silicon Dopant Transitions in Graphene using Scanning Transmission Electron Microscopy
Max Schwarzer ⋅ Jesse Farebrother ⋅ Joshua Greaves ⋅ Kevin Roccapriore ⋅ Ekin Dogus Cubuk ⋅ Rishabh Agarwal ⋅ Aaron Courville ⋅ Marc Bellemare ⋅ Sergei Kalinin ⋅ Igor Mordatch ⋅ Pablo Samuel Castro
9:20 AM
Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
Austin Cheng ⋅ Alston Lo ⋅ Santiago Miret ⋅ Brooks Pate ⋅ Alan Aspuru-Guzik
10:00 AM
Poster Session
12:00 PM
Fireside Chat on LLMs for Materials Design
Andrew White ⋅ Gowoon Cheon ⋅ Gabe Gomes
1:00 PM
Coffee Break
1:30 PM
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Nate Gruver ⋅ Anuroop Sriram ⋅ Andrea Madotto ⋅ Andrew Wilson ⋅ Larry Zitnick ⋅ Zachary Ulissi
1:40 PM
HoneyBee: Progressive Instruction Finetuning of Large Language Models for Materials Science
Yu Song ⋅ Santiago Miret ⋅ Huan Zhang ⋅ Bang Liu
1:50 PM
Capturing Formulation Design of Battery Electrolytes with Chemical Large Language Model
Eduardo Soares ⋅ Vidushi Sharma ⋅ Emilio Vital Brazil ⋅ Renato Cerqueira ⋅ Young-Hye Na
2:00 PM
Scalable Diffusion for Materials Generation
Sherry Yang ⋅ KwangHwan Cho ⋅ Amil Merchant ⋅ Pieter Abbeel ⋅ Dale Schuurmans ⋅ Igor Mordatch ⋅ Ekin Dogus Cubuk
2:10 PM
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
Flaviu Cipcigan ⋅ Jonathan Booth ⋅ Rodrigo Neumann Barros Ferreira ⋅ Carine Dos Santos ⋅ Mathias Steiner
2:20 PM
Graph-to-String Variational Autoencoder for Synthetic Polymer Design
Gabriel Vogel ⋅ Paolo Sortino ⋅ Jana M. Weber
2:30 PM
Crystal-GFN: sampling materials with desirable properties and constraints
Mistal ⋅ Alex Hernandez-Garcia ⋅ Alexandra Volokhova ⋅ ALEXANDRE DUVAL ⋅ Yoshua Bengio ⋅ Divya Sharma ⋅ Pierre Luc Carrier ⋅ Michał Koziarski ⋅ Victor Schmidt
2:40 PM
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 Smedskjaer ⋅ Sayan Ranu ⋅ N M Anoop Krishnan
3:00 PM
Learning Interatomic Potentials at Multiple Scales
Xiang Fu ⋅ Albert Musaelian ⋅ Anders Johansson ⋅ Tommi Jaakkola ⋅ Boris Kozinsky
3:10 PM
Closing Remarks
Santiago Miret ⋅ Benjamin Sanchez-Lengeling ⋅ Jennifer Wei ⋅ Vineeth Venugopal ⋅ Marta Skreta ⋅ N M Anoop Krishnan
A Bayesian Approach to Designing Microstructures and Processing Pathways for Tailored Material Properties
Adam Generale ⋅ Conlain Kelly ⋅ Grayson Harrington ⋅ Andreas Robertson ⋅ Michael Buzzy ⋅ Surya Kalidindi
Beyond Chemical Language: A Multimodal Approach to Enhance Molecular Property Prediction
Eduardo Soares ⋅ Emilio Vital Brazil ⋅ Karen Fiorella Gutierrez ⋅ Renato Cerqueira ⋅ Daniel Sanders ⋅ Kristin Schmidt ⋅ Dmitry Zubarev
Phonon predictions with E(3)-equivariant graph neural networks
Shiang Fang ⋅ Mario Geiger ⋅ Joseph Checkelsky ⋅ Tess Smidt
MTENCODER: A Multi-task Pretrained Transformer Encoder for Materials Representation Learning
Thorben Prein ⋅ Elton Pan ⋅ Tom Doerr ⋅ Elsa Olivetti ⋅ Jennifer Rupp
Data Efficient Training for Materials Property Prediction Using Active Learning Querying
Carmelo Gonzales ⋅ Kin Long Kelvin Lee ⋅ Bin Mu ⋅ Michael Galkin ⋅ Santiago Miret
Reconstructing Materials Tetrahedron: Challenges in Materials Information Extraction
Kausik Hira ⋅ Mohd Zaki ⋅ Dhruvil Sheth ⋅ Mausam ⋅ N M Anoop Krishnan
CoNO: Complex Neural Operator for Continuous Dynamical Systems
Karn Tiwari ⋅ N M Anoop Krishnan ⋅ Prathosh AP
Tokenizer Effect on Functional Material Prediction: Investigating Contextual Word Embeddings for Knowledge Discovery
Tong Xie ⋅ Yuwei Wan ⋅ Ke Lu ⋅ Wenjie Zhang ⋅ Chunyu Kit ⋅ Bram Hoex
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero ⋅ ALEXANDRE DUVAL ⋅ Victor Schmidt ⋅ Santiago Miret ⋅ Alex Hernandez-Garcia ⋅ Yoshua Bengio ⋅ David Rolnick
CURATOR: Autonomous Batch Active-Learning Workflow for Catalysts
Xin Yang ⋅ Renata Sechi ⋅ Martin Petersen ⋅ Arghya Bhowmik ⋅ Heine A. Hansen
Accurate Prediction of Experimental Band Gaps from Large Language Model-Based Data Extraction
Samuel Yang ⋅ Shutong Li ⋅ Subhashini Venugopalan ⋅ Vahe Tshitoyan ⋅ Muratahan Aykol ⋅ Amil Merchant ⋅ Ekin Dogus Cubuk ⋅ Gowoon Cheon
Self-supervised Crack Detection in X-ray Computed Tomography Data of Additive Manufacturing Parts
Saber Nemati ⋅ Seyedeh Shaghayegh Rabbanian ⋅ Hao Wang ⋅ Leslie Butler ⋅ Shengmin Guo
Active learning for excited states dynamics simulations to discover molecular degradation pathways
Chen Zhou ⋅ Prashant Kumar ⋅ Daniel Escudero ⋅ Pascal Friederich
Symbolic Learning for Material Discovery
Daniel Cunnington ⋅ Flaviu Cipcigan ⋅ Rodrigo Neumann Barros Ferreira ⋅ Jonathan Booth
Connectivity Optimized Nested Line Graph Networks for Crystal Structures
Robin Ruff ⋅ Patrick Reiser ⋅ Jan Stühmer ⋅ Pascal Friederich
LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry
Kusuri Murakumo ⋅ Naruki Yoshikawa ⋅ Kentaro Rikimaru ⋅ Shogo Nakamura ⋅ Kairi Furui ⋅ Takamasa Suzuki ⋅ Hiroyuki Yamasaki ⋅ Yuki Nishigaya ⋅ Yuzo Takagi ⋅ Masahito Ohue
Gotta be SAFE: A new Framework for Molecular Design
Emmanuel Noutahi ⋅ Cristian Gabellini ⋅ Michael Craig ⋅ Jonathan Siu Chi Lim ⋅ Prudencio Tossou
Eco-Comp: Towards Responsible Computing in Materials Science
Sai S Lingampalli ⋅ El Tayeb Bentria ⋅ Fadwa El Mellouhi
Hierarchical GFlowNet for Crystal Structure Generation
Tri Nguyen ⋅ Sherif Abdulkader Tawfik Abbas ⋅ Truyen Tran ⋅ Sunil Gupta ⋅ Santu Rana ⋅ Svetha Venkatesh
Demonstrating ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry
Chris Beeler ⋅ Sriram Ganapathi ⋅ Colin Bellinger ⋅ Mark Crowley ⋅ Isaac Tamblyn
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
Xiang Fu ⋅ Tian Xie ⋅ Andrew Rosen ⋅ Tommi Jaakkola ⋅ Jake Smith
Learning Conditional Policies for Crystal Design Using Offline Reinforcement Learning
Prashant Govindarajan ⋅ Santiago Miret ⋅ Jarrid Rector-Brooks ⋅ Mariano Phielipp ⋅ Janarthanan Rajendran ⋅ Sarath Chandar
Evaluating AI-guided Design for Scientific Discovery
Michael Pekala ⋅ Elizabeth Pogue ⋅ Alexander New ⋅ Gregory Bassen ⋅ Janna Domenico ⋅ Tyrel McQueen ⋅ Christopher Stiles
Multi-objective Evolutionary Design of Microstructures using Diffusion Autoencoders
Anirudh Suresh ⋅ Devesh Shah ⋅ Alemayehu Solomon Admasu ⋅ Devesh Upadhyay ⋅ Kalyanmoy Deb
High throughput decomposition of spectra
Dumitru Mirauta ⋅ Vladimir Gusev
Searching for High-Value Molecules Using Reinforcement Learning and Transformers
Raj Ghugare ⋅ Santiago Miret ⋅ Adriana Hugessen ⋅ Mariano Phielipp ⋅ Glen Berseth
Automated Diffraction Pattern Analysis for Identifying Crystal Systems Using Multiview Opinion Fusion Machine Learning
Jie Chen ⋅ Hengrui Zhang ⋅ Carolin Wahl ⋅ Wei Liu ⋅ Chad Mirkin ⋅ Vinayak Dravid ⋅ Daniel Apley ⋅ Wei Chen
Haldane Bundles: A Dataset for Learning to Predict the Chern Number of Line Bundles on the Torus
Cody Tipton ⋅ Elizabeth Coda ⋅ Davis Brown ⋅ Alyson Bittner ⋅ Caitlin Hutten ⋅ Grayson Jorgenson ⋅ Tegan Emerson ⋅ Henry Kvinge
Rapid Fitting of Band-Excitation Piezoresponse Force Microscopy Using Physics Constrained Unsupervised Neural Networks
Alibek T Kaliyev ⋅ Shuyu Qin ⋅ Yichen Guo ⋅ Seda Memik ⋅ Michael Mahoney ⋅ Amir Gholami ⋅ Nhan Tran ⋅ Martin Takac ⋅ Joshua Agar
MHG-GNN: Combination of Molecular Hypergraph Grammar with Graph Neural Network
Akihiro Kishimoto ⋅ Hiroshi Kajino ⋅ Hirose Masataka ⋅ Junta Fuchiwaki ⋅ Indra Priyadarsini S ⋅ Lisa Hamada ⋅ Hajime Shinohara ⋅ Daiju Nakano ⋅ Seiji Takeda
Tree-based Quantile Active Learning for automated discovery of MOFs
Ashna Jose ⋅ Emilie Devijver ⋅ Roberta Poloni ⋅ Valérie Monbet ⋅ Noel Jakse
CLCS : Contrastive Learning between Compositions and Structures for practical Li-ion battery electrodes design
Jaewan Lee ⋅ Changyoung Park ⋅ Hongjun Yang ⋅ Sehui Han ⋅ Woohyung Lim
Multi-modal Foundation Model for Material Design
Seiji Takeda ⋅ Indra Priyadarsini S ⋅ Akihiro Kishimoto ⋅ Hajime Shinohara ⋅ Lisa Hamada ⋅ Hirose Masataka ⋅ Junta Fuchiwaki ⋅ Daiju Nakano
Inverse-design of organometallic catalysts with guided equivariant diffusion
François Cornet ⋅ Bardi Benediktsson ⋅ Bjarke Hastrup ⋅ Arghya Bhowmik ⋅ Mikkel Schmidt
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction
Han Qi ⋅ Stefano Rando ⋅ XINYANG GENG ⋅ Iku Ohama ⋅ Aviral Kumar ⋅ Sergey Levine
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova ⋅ Michał Koziarski ⋅ Alex Hernandez-Garcia ⋅ Chenghao Liu ⋅ Santiago Miret ⋅ Pablo Lemos ⋅ Luca Thiede ⋅ Zichao Yan ⋅ Alan Aspuru-Guzik ⋅ Yoshua Bengio
Unveiling the Secrets of $^1$H-NMR Spectroscopy: A Novel Approach Utilizing Attention Mechanisms
Oliver Schilter ⋅ Marvin Alberts ⋅ Federico Zipoli ⋅ Philippe Schwaller ⋅ Alain C. Vaucher ⋅ Teodoro Laino
Distributed Reinforcement Learning for Molecular Design: Antioxidant case
Huanyi Qin ⋅ Denis Akhiyarov ⋅ Kenneth Chiu ⋅ Mauricio Araya-Polo
Accelerated Modelling of Interfaces for Electronic Devices using Graph Neural Networks
Pratik Brahma ⋅ Krishnakumar Bhattaram ⋅ Sayeef Salahuddin
Extracting a Database of Challenges and Mitigation Strategies for Sodium-ion Battery Development
Mrigi Munjal ⋅ Thorben Prein ⋅ Vineeth Venugopal ⋅ Kevin Huang ⋅ Elsa Olivetti
Deep inverse design of hydrophobic patches on DNA origami for mesoscale assembly of superlattices
Po-An Lin ⋅ Simiao Ren ⋅ Jonathan Piland ⋅ Leslie Collins ⋅ Stefan Zauscher ⋅ Yonggang Ke ⋅ Gaurav Arya
CoDBench: A Critical Evaluation of Data-driven Models for Continuous Dynamical Systems
Priyanshu Burark ⋅ Karn Tiwari ⋅ Meer Mehran Rashid ⋅ Prathosh AP ⋅ N M Anoop Krishnan
BroGNet: Momentum-Conserving Graph Neural Stochastic Differential Equation for Learning Brownian Dynamics
Suresh Bishnoi ⋅ Jayadeva Dr ⋅ Sayan Ranu ⋅ N M Anoop Krishnan