Workshop
AI4Mat-2024: NeurIPS 2024 Workshop on AI for Accelerated Materials Design
Santiago Miret 路 N M Anoop Krishnan 路 Marta Skreta 路 Stefano Martiniani 路 Geemi Wellawatte 路 George Karypis
West Meeting Room 211-214
Sat 14 Dec, 8:15 a.m. PST
The AI for Accelerated Materials Discovery (AI4Mat) Workshop NeurIPS 2024 provides an inclusive and collaborative platform where AI researchers and material scientists converge to tackle the cutting-edge challenges in AI-driven materials discovery and development. By taking a comprehensive look at automated materials discovery spanning AI-guided design, synthesis and automated material characterization, we hope to create an opportunity for deep, thoughtful discussion among researchers working on these interdisciplinary topics, and highlight ongoing challenges in the field. This year, AI4Mat will focus on two major themes:
Why Isn't it Real Yet? This discussion centers on why AI in materials science has not yet experienced the type of exponential growth seen in adjacent fields at the intersection of science and AI, such as large language models (LLM), multi-modal AI, drug discovery and computational biology.
AI4Mat Unique Challenges: Managing Multimodal, Incomplete Materials Data: A unique challenge in materials science is managing multimodal, incomplete data that is collected from diverse types of real-world equipment, including synthesis and characterization tools. Additionally, datasets and scientific understanding are often incomplete given the fact that fundamental physics and chemistry phenomena are sometimes unknown.
Schedule
Sat 8:15 a.m. - 8:25 a.m.
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Opening Remarks
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Opening Remarks
)
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SlidesLive Video |
Santiago Miret 路 N M Anoop Krishnan 路 Geemi Wellawatte 路 Marta Skreta 路 Stefano Martiniani 路 George Karypis 馃敆 |
Sat 8:25 a.m. - 8:45 a.m.
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Bridging the Gap Between Computational Models and Experiments
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Invited Talk
)
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SlidesLive Video |
Larry Zitnick 馃敆 |
Sat 8:45 a.m. - 8:57 a.m.
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A Chemically-Guided Generative Diffusion Model for Materials Synthesis Planning
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Spotlight
)
>
link
SlidesLive Video |
11 presentersElton Pan 路 Soonhyoung Kwon 路 Sulin Liu 路 Mingrou Xie 路 Yifei Duan 路 Thorben Prein 路 Killian Sheriff 路 Yuriy Roman 路 Manuel Moliner 路 Rafael Gomez-Bombarelli 路 Elsa Olivetti |
Sat 8:57 a.m. - 9:09 a.m.
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Advancing the ColabFit Exchange towards a Web-scale Data Source for Machine Learning Interatomic Potentials
(
Spotlight
)
>
link
SlidesLive Video |
Eric Fuemmeler 路 Gregory Wolfe 路 Amit Gupta 路 Joshua Vita 路 Ellad Tadmor 路 Stefano Martiniani 馃敆 |
Sat 9:09 a.m. - 9:21 a.m.
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Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
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Spotlight
)
>
link
SlidesLive Video |
11 presentersSiqi Chen 路 ZHIQIANG WANG 路 Xianqi Deng 路 Yili Shen 路 Cheng-Wei Ju 路 Jun Yi 路 Lin Xiong 路 Guo Ling 路 Dieaa Alhmoud 路 Hui Guan 路 Zhou Lin |
Sat 9:21 a.m. - 9:33 a.m.
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Deconstructing equivariant representations in molecular systems
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Spotlight
)
>
link
SlidesLive Video |
Kin Long Kelvin Lee 路 Michael Galkin 路 Santiago Miret 馃敆 |
Sat 9:33 a.m. - 10:00 a.m.
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Coffee Break
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馃敆 |
Sat 10:00 a.m. - 10:10 a.m.
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Using AI-enabled Autonomous Experimentation (AI/AE) to Accelerate the Transition from Sustainable Semiconductor Materials R&D through Deployment: a CHIPS for America Viewpont
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Invited Talk
)
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SlidesLive Video |
Carol Handwerker 馃敆 |
Sat 10:10 a.m. - 10:20 a.m.
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Why Isn't It There Yet? (John Langan)
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Invited Talk
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SlidesLive Video |
John Langan, Ph.D 馃敆 |
Sat 10:20 a.m. - 11:00 a.m.
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Why Isn't It There Yet? - Fireside Chat
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Fireside Chat
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SlidesLive Video |
Carol Handwerker 路 John Langan, Ph.D 馃敆 |
Sat 11:00 a.m. - 11:12 a.m.
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SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
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Spotlight
)
>
link
SlidesLive Video |
Daniel Levy 路 Siba Smarak Panigrahi 路 Oumar Kaba 路 Qiang Zhu 路 Michael Galkin 路 Santiago Miret 路 Siamak Ravanbakhsh 馃敆 |
Sat 11:12 a.m. - 11:24 a.m.
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Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
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Spotlight
)
>
link
SlidesLive Video |
Jeff Guo 路 Philippe Schwaller 馃敆 |
Sat 11:24 a.m. - 11:36 a.m.
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Constrained Synthesis with Projected Diffusion Models
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Spotlight
)
>
link
SlidesLive Video |
Jacob K Christopher 路 Stephen Baek 路 Nando Fioretto 馃敆 |
Sat 11:36 a.m. - 12:00 p.m.
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AdaCarbon: A Self-Driving Lab for CO2 Utilization
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Invited Talk
)
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SlidesLive Video |
Curtis Berlinguette 馃敆 |
Sat 12:00 p.m. - 1:45 p.m.
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Lunch & Poster Session
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Poster Session
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馃敆 |
Sat 1:45 p.m. - 2:30 p.m.
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Ai4Mat Unique Challenges (Fireside Chat)
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Fireside Chat
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SlidesLive Video |
Shijing Sun 路 Philippe Schwaller 路 Angel Yanguas-Gil 馃敆 |
Sat 2:30 p.m. - 2:42 p.m.
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3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models
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Spotlight
)
>
link
SlidesLive Video |
Nirmal Baishnab 路 Ethan Herron 路 Aditya Balu 路 Soumik Sarkar 路 Adarsh Krishnamurthy 路 Baskar Ganapathysubramanian 馃敆 |
Sat 2:42 p.m. - 2:54 p.m.
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Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
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Spotlight
)
>
link
SlidesLive Video |
Nofit Segal 路 Aviv Netanyahu 路 Kevin P. Greenman 路 Pulkit Agrawal 路 Rafael Gomez-Bombarelli 馃敆 |
Sat 2:54 p.m. - 3:30 p.m.
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Coffee Break
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馃敆 |
Sat 3:30 p.m. - 3:45 p.m.
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Ai4Mat Unique Challenges (Angel Yanguas-Gil)
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Invited Talk
)
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SlidesLive Video |
Angel Yanguas-Gil 馃敆 |
Sat 3:45 p.m. - 3:57 p.m.
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ChemLit-QA: A human evaluated dataset for chemistry RAG tasks
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Spotlight
)
>
link
SlidesLive Video |
Geemi Wellawatte 路 Huixuan Guo 路 Magdalena Lederbauer 路 Anna Borisova 路 Matthew Hart 路 Marta Brucka 路 Philippe Schwaller 馃敆 |
Sat 4:00 p.m. - 4:15 p.m.
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Ai4Mat Unique Challenges (Philippe Schwaller)
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Invited Talk
)
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SlidesLive Video |
Philippe Schwaller 馃敆 |
Sat 4:15 p.m. - 4:27 p.m.
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Scientific Knowledge Graph and Ontology Generation using Open Large Language Models
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Spotlight
)
>
link
SlidesLive Video |
Alexandru Oarga 路 Matthew Hart 路 Andres M Bran 路 Magdalena Lederbauer 路 Philippe Schwaller 馃敆 |
Sat 4:27 p.m. - 4:39 p.m.
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dZiner: Rational Inverse Design of Materials with AI Agents
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Spotlight
)
>
link
SlidesLive Video |
Mehrad Ansari 路 Jeffrey Watchorn 路 Carla Brown 路 Joseph Brown 馃敆 |
Sat 4:39 p.m. - 4:51 p.m.
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HoneyComb: A Flexible LLM-Based Agent System for Materials Science
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Spotlight
)
>
link
SlidesLive Video |
Huan Zhang 路 Yu Song 路 Ziyu Hou 路 Santiago Miret 路 Bang Liu 馃敆 |
Sat 4:55 p.m. - 5:10 p.m.
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Ai4Mat Unique Challenges (Shijing Sun)
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Invited Talk
)
>
SlidesLive Video |
Shijing Sun 馃敆 |
Sat 5:10 p.m. - 5:20 p.m.
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Closing Remarks
(
Closing Remarks
)
>
SlidesLive Video |
馃敆 |
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Bayesian Optimization for Protein Sequence Design: Back to Simplicity with Gaussian Processes ( Poster ) > link | Carolin Benjamins 路 Shikha Surana 路 Oliver Bent 路 Marius Lindauer 路 Paul Duckworth 馃敆 |
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Microstructure modeling of deformed alloys using contrastive conditional generative adversarial networks ( Poster ) > link | Garima Jain 路 Avadhut Sardeshmukh 路 Gerald Tennyson 路 Shalini Koneru 路 M.R. Rahul 馃敆 |
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MOTIFNet: Automating the Analysis of Amphiphile and Block Polymer Self-Assembly from SAXS Data ( Poster ) > link | Daoyuan Li 路 Shuquan Cui 路 Mahesh Mahanthappa 路 Frank Bates 路 Timothy Lodge 路 Joern Ilja Siepmann 馃敆 |
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MolGen-Transformer: An open-source self-supervised model for Molecular Generation and Latent Space Exploration ( Poster ) > link | Chih-Hsuan Yang 路 Rebekah Duke 路 Parker Sornberger 路 Moses Dominic 路 Chad Risko 路 Baskar Ganapathysubramanian 馃敆 |
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Scientific Knowledge Graph and Ontology Generation using Open Large Language Models ( Poster ) > link | Alexandru Oarga 路 Matthew Hart 路 Andres M Bran 路 Magdalena Lederbauer 路 Philippe Schwaller 馃敆 |
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SELF-BART : A Transformer-based Molecular Representation Model using SELFIES ( Poster ) > link | Indra Priyadarsini S 路 Seiji Takeda 路 Lisa Hamada 路 Emilio Vital Brazil 路 Eduardo Soares 路 Hajime Shinohara 馃敆 |
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SAFE setup for generative molecular design ( Poster ) > link | Yassir El Mesbahi 路 Emmanuel Noutahi 馃敆 |
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Leveraging Pre-Trained LMs for Rapid and Accurate Structure Elucidation from 2D NMR Data ( Poster ) > link | Susanna Di Vita 路 Florian Gr枚tschla 路 Luca Lanzend枚rfer 路 Roger Wattenhofer 馃敆 |
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Efficient Design-and-Control Automation with Reinforcement Learning and Adaptive Exploration ( Poster ) > link | Jiajun Fan 路 Hongyao Tang 路 Michael Przystupa 路 Mariano Phielipp 路 Santiago Miret 路 Glen Berseth 馃敆 |
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MatExpert: Decomposing Materials Discovery By Mimicking Human Experts ( Poster ) > link | Qianggang Ding 路 Santiago Miret 路 Bang Liu 馃敆 |
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Epitaxial Thin Film Interface Imaging with Deep Learning ( Poster ) > link | Ankit Disa 路 Pranav Kakhandiki 路 Yimeng Min 馃敆 |
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LLaMat: Large Language Models for Materials Science Information Extraction ( Poster ) > link | Vaibhav Mishra 路 Somaditya Singh 路 Mohd Zaki 路 Dhruv Ahlawat 路 Hargun Grover 路 Biswajit Mishra 路 Santiago Miret 路 Mausam 路 N M Anoop Krishnan 馃敆 |
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Perovs-Dopants: Machine Learning Potentials for Doped Bulk Structures ( Poster ) > link | Xiaoxiao Wang 路 Suehyun Park 路 Santiago Miret 馃敆 |
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Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces ( Poster ) > link |
11 presentersSiqi Chen 路 ZHIQIANG WANG 路 Xianqi Deng 路 Yili Shen 路 Cheng-Wei Ju 路 Jun Yi 路 Lin Xiong 路 Guo Ling 路 Dieaa Alhmoud 路 Hui Guan 路 Zhou Lin |
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Graph Representation of Local Environments for Learning High-Entropy Alloy Properties ( Poster ) > link | Hengrui Zhang 路 Ruishu Huang 路 Jie Chen 路 James Rondinelli 路 Wei Chen 馃敆 |
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Deconstructing equivariant representations in molecular systems ( Poster ) > link | Kin Long Kelvin Lee 路 Michael Galkin 路 Santiago Miret 馃敆 |
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Accelerating Quantum Emitter Characterization with Latent Neural Ordinary Differential Equations ( Poster ) > link | Andrew Proppe 路 Kin Long Kelvin Lee 路 Weiwei Sun 路 Chantalle Krajewska 路 Oliver Tye 路 Moungi Bawendi 馃敆 |
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Force Field Optimization by End-to-End Differentiable Atomistic Simulation ( Poster ) > link | Abhijeet Gangan 路 Ekin Dogus Cubuk 路 Samuel Schoenholz 路 Mathieu Bauchy 路 N M Anoop Krishnan 馃敆 |
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Constrained Synthesis with Projected Diffusion Models ( Poster ) > link | Jacob K Christopher 路 Stephen Baek 路 Nando Fioretto 馃敆 |
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Diversity-Based Two-Phase Pruning Strategy for Maximizing Image Segmentation Generalization with applications in Transmission Electron Microscopy ( Poster ) > link | ZE-WEI YE 路 HUNG-WEI HSUEH 路 Shu-han Hsu 馃敆 |
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A Chemically-Guided Generative Diffusion Model for Materials Synthesis Planning ( Poster ) > link |
11 presentersElton Pan 路 Soonhyoung Kwon 路 Sulin Liu 路 Mingrou Xie 路 Yifei Duan 路 Thorben Prein 路 Killian Sheriff 路 Yuriy Roman 路 Manuel Moliner 路 Rafael Gomez-Bombarelli 路 Elsa Olivetti |
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Benchmarking of Universal Machine Learning Interatomic Potentials for Structural Relaxation ( Poster ) > link | Carmelo Gonzales 路 Eric Fuemmeler 路 Ellad Tadmor 路 Stefano Martiniani 路 Santiago Miret 馃敆 |
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3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models ( Poster ) > link | Nirmal Baishnab 路 Ethan Herron 路 Aditya Balu 路 Soumik Sarkar 路 Adarsh Krishnamurthy 路 Baskar Ganapathysubramanian 馃敆 |
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HoneyComb: A Flexible LLM-Based Agent System for Materials Science ( Poster ) > link | Huan Zhang 路 Yu Song 路 Ziyu Hou 路 Santiago Miret 路 Bang Liu 馃敆 |
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XRayPro: A self-supervised multimodal model for MOF application recommendations using PXRD and precursors ( Poster ) > link | Sartaaj Khan 路 Mohamad Moosavi 馃敆 |
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Automated Atomic Force Microscopy Using Large Language Models ( Poster ) > link | Indrajeet Mandal 路 Jitendra Soni 路 Mohd Zaki 路 Morten Smedskjaer 路 Katrin Wondraczek 路 Lothar Wondraczek 路 Nitya Gosvami 路 N M Anoop Krishnan 馃敆 |
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Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature ( Poster ) > link |
15 presentersViviane Torres da Silva 路 Alexandre Rademaker 路 Krystelle Lionti 路 Ronaldo Giro 路 Geisa Lima 路 Sandro Fiorini 路 Marcelo Archanjo 路 Breno Carvalho 路 Rodrigo Neumann Barros Ferreira 路 Anaximandro Souza 路 Jo茫o de Souza 路 Gabriela de Valnisio Ferreira de Andrade 路 Carmen Paz 路 Renato Cerqueira 路 Mathias Steiner |
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Evaluating Chemistry Prompts for Large-Language Model Fine-Tuning ( Poster ) > link | Carmelo Gonzales 路 Michael Pieler 路 Kevin Maik Jablonka 路 Santiago Miret 馃敆 |
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A Large Encoder-Decoder Polymer-Based Foundation Model ( Poster ) > link | Eduardo Soares 路 Nathaniel Park 路 Emilio Vital Brazil 路 Victor Yukio Shirasuna 馃敆 |
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A Physics Enforced Neural Network to Predict Polymer Melt Viscosity ( Poster ) > link | Ayush Jain 路 Rishi Gurnani 路 Arunkumar Rajan 路 Hang Jerry Qi 路 Rampi Ramprasad 馃敆 |
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Advancing the ColabFit Exchange towards a Web-scale Data Source for Machine Learning Interatomic Potentials ( Poster ) > link | Eric Fuemmeler 路 Gregory Wolfe 路 Amit Gupta 路 Joshua Vita 路 Ellad Tadmor 路 Stefano Martiniani 馃敆 |
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If optimizing for general parameters in chemistry is useful, why is it hardly done? ( Poster ) > link | Stefan P. Schmid 路 Ella Miray Rajaonson 路 Cher-Tian Ser 路 Mohammad Haddadnia 路 Shi Xuan Leong 路 Alan Aspuru-Guzik 路 Agustinus Kristiadi 路 Kjell Jorner 路 Felix Strieth-Kalthoff 馃敆 |
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Dynamic Beam Enumeration: A Bridge Between Generative Molecular Design and Library Screening ( Poster ) > link | Victoire Lang 路 Jeff Guo 路 Philippe Schwaller 馃敆 |
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Equivariant conditional diffusion model for exploring the chemical space around Vaska鈥檚 complex ( Poster ) > link | Fran莽ois Cornet 路 Pratham Deshmukh 路 Bardi Benediktsson 路 Mikkel Schmidt 路 Arghya Bhowmik 馃敆 |
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Sim2Real transfer for catalyst activity prediction ( Poster ) > link | YUTA YAHAGI 路 Kiichi Obuchi 路 Fumihiko Kosaka 路 Kota Matsui 馃敆 |
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Chemical Language Meets Geometric Graphs: A Multimodal Fusion Approach for Molecular Properties ( Poster ) > link | Collin Francel 路 Massimiliano Lupo Pasini 路 Zachary Fox 馃敆 |
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RHAAPsody: RHEED Heuristic Adaptive Automation Platform Framework for Molecular Beam Epitaxy Synthesis ( Poster ) > link |
11 presentersSarah Akers 路 Henry Sprueill 路 Jenna A Bilbrey 路 Arman Ter-Petrosyan 路 Derek Hopkins 路 Ajay Harilal 路 Jijo Christudasjustus 路 Vinyay Amatya 路 Patrick Gemperline 路 Ryan Comes 路 Tiffany Kaspar |
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Reaction Graph Networks for Inorganic Synthesis Condition Prediction of Solid State Materials ( Poster ) > link |
11 presentersThorben Prein 路 Fuzhan Rahmanian 路 Kesava Prasad Sanjivi Arul 路 Jasmin El-Wafi 路 Menelaos Fotiadis 路 Jan Heimann 路 Paul Weinmann 路 Yifei Duan 路 Elton Pan 路 Elsa Olivetti 路 Jennifer Rupp |
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SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models ( Poster ) > link | Daniel Levy 路 Siba Smarak Panigrahi 路 Oumar Kaba 路 Qiang Zhu 路 Michael Galkin 路 Santiago Miret 路 Siamak Ravanbakhsh 馃敆 |
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LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property Prediction ( Poster ) > link | Andre Niyongabo Rubungo 路 Kangming Li 路 Jason Hattrick-Simpers 路 Adji Bousso Dieng 馃敆 |
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Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model ( Poster ) > link | Yanpeng Ye 路 Jie Ren 路 Shaozhou Wang 路 Yuwei Wan 路 Yixuan Liu 路 Imran Razzak 路 Haofen Wang 路 Tong Xie 路 Wenjie Zhang 馃敆 |
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MaCBench: A multimodal chemistry and materials science benchmark ( Poster ) > link | Nawaf Alampara 路 Indrajeet Mandal 路 Pranav Khetarpal 路 Hargun Grover 路 Mara Schilling-Wilhelmi 路 N M Anoop Krishnan 路 Kevin Maik Jablonka 馃敆 |
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Optimal Spectroscopic Measurement Design: Bayesian Framework for Rational Data Acquisition ( Poster ) > link | Yusei Ito 路 Yasuo Takeichi 路 Hideitsu Hino 路 Kanta Ono 馃敆 |
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Avoiding Post-Processing with Context: Texture Boundary Detection in Metallography ( Poster ) > link | Inbal Cohen 路 Julien Robitaille 路 Francis Quintal Lauzon 路 Ofer Beeri 路 Shai Avidan 路 Gal Oren 馃敆 |
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Simultaneous Discovery of Reaction Coordinates and Committor Functions Using Equivariant Graph Neural Networks ( Poster ) > link | Killian Sheriff 路 Rodrigo Freitas 路 Amalie Trewartha 路 Steven Torrisi 馃敆 |
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Multi-modal cascade feature transfer for polymer property prediction ( Poster ) > link | Kiichi Obuchi 路 YUTA YAHAGI 路 Kota Matsui 路 Kiyohiko Toyama 路 Shukichi Tanaka 馃敆 |
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Autonomous robotic experimentation system for powder X-ray diffraction ( Poster ) > link | Yuto Yotsumoto 路 Yusaku Nakajima 路 Ryusei Takamoto 路 Yasuo Takeichi 路 Kanta Ono 馃敆 |
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Spectro: A multi-modal approach for molecule elucidation using IR and NMR data ( Poster ) > link | Edwin Chacko 路 Rudra Sondhi 路 Arnav Praveen 路 Kylie Luska 路 Rodrigo Vargas-Hernandez 馃敆 |
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WyckoffTransformer: Generation of Symmetric Crystals ( Poster ) > link | Nikita Kazeev 路 Ruiming Zhu 路 Romanov Ignat 路 Andrey Ustyuzhanin 路 Shuya Yamazaki 路 Wei Nong 路 Kedar Hippalgaonkar 馃敆 |
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FB-HyDON: Parameter-Efficient Physics-Informed Operator Learning of Complex PDEs via Hypernetwork and Finite Basis Domain Decomposition ( Poster ) > link | Milad Ramezankhani 路 Rishi Parekh 路 Anirudh Deodhar 路 Dagnachew Birru 馃敆 |
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Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models ( Poster ) > link | Jeff Guo 路 Philippe Schwaller 馃敆 |
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Known Unknowns: Out-of-Distribution Property Prediction in Materials ( Poster ) > link | Nofit Segal 路 Aviv Netanyahu 路 Rafael Gomez-Bombarelli 路 Pulkit Agrawal 馃敆 |
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A Mamba-Based Foundation Model for Chemistry ( Poster ) > link | Emilio Vital Brazil 路 Eduardo Soares 路 Victor Yukio Shirasuna 路 Renato Cerqueira 路 Dmitry Zubarev 路 Kristin Schmidt 馃敆 |
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Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based Representations ( Poster ) > link | Eduardo Soares 路 Indra Priyadarsini S 路 Emilio Vital Brazil 路 Victor Yukio Shirasuna 路 Seiji Takeda 馃敆 |
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Force-Controlled Robotic Mechanochemical Synthesis ( Poster ) > link | Yusaku Nakajima 路 Kai Kawasaki 路 Yasuo Takeichi 路 Masashi Hamaya 路 Yoshitaka Ushiku 路 Kanta Ono 馃敆 |
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Learning to Optimize Molecules with a Chemical Language Model ( Poster ) > link | Jarret Ross 路 Samuel Hoffman 路 Brian Belgodere 路 Vijil Chenthamarakshan 路 Youssef Mroueh 路 Payel Das 馃敆 |
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Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search ( Poster ) > link | Akshay Subramanian 路 James Damewood 路 Juno Nam 路 Kevin P. Greenman 路 Avni Singhal 路 Rafael Gomez-Bombarelli 馃敆 |
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Adaptive Representation of MOFs in Bayesian Optimization ( Poster ) > link | Mahyar Rajabi Kochi 路 Negareh Mahboubi 路 Aseem Gill 路 Mohamad Moosavi 馃敆 |
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ML Force Fields for Computational NMR Spectra of Dynamic Materials across Time-Scales ( Poster ) > link | Lars L Schaaf 路 Benjamin Rhodes 路 Mary Zick 路 Suzi Pugh 路 Jordon Hilliard 路 Shivani Sharma 路 Casey Wade 路 Phillip Milner 路 Gabor Csanyi 路 Alex Forse 馃敆 |
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Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation ( Poster ) > link | Jeff Guo 路 Philippe Schwaller 馃敆 |
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ChemLit-QA: A human evaluated dataset for chemistry RAG tasks ( Poster ) > link | Geemi Wellawatte 路 Huixuan Guo 路 Magdalena Lederbauer 路 Anna Borisova 路 Matthew Hart 路 Marta Brucka 路 Philippe Schwaller 馃敆 |
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LatentDE: Latent-based Directed Evolution accelerated by Gradient Ascent for Protein Sequence Design ( Poster ) > link | Thanh Tran 路 Nhat Ngo 路 Viet Thanh Duy Nguyen 路 Truong Son Hy 馃敆 |
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dZiner: Rational Inverse Design of Materials with AI Agents ( Poster ) > link | Mehrad Ansari 路 Jeffrey Watchorn 路 Joseph Brown 路 Carla Brown 馃敆 |
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Efficient Autoencoder Pipeline for Discovering High Entropy Alloys with Molecular Dynamics Data ( Poster ) > link | Amirhossein Naghdi Dorabati 路 Grzegorz Kaszuba 路 Stefanos Papanikolaou 路 Andrzej Jaszkiewicz 路 Piotr Sankowski 馃敆 |
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Contrastive Language鈥揝tructure Pre-training Driven by Materials Science Literature ( Poster ) > link | Yuta Suzuki 路 Tatsunori Taniai 路 Ryo Igarashi 路 Kotaro Saito 路 Naoya Chiba 路 Yoshitaka Ushiku 路 Kanta Ono 馃敆 |
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Discovering Multi-Layer Films for Electromagnetic Interference Shielding and Passive Cooling with Multi-Objective Active Learning ( Poster ) > link | Mingxuan Li 路 Jungtaek Kim 路 Paul Leu 馃敆 |
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Generating ideal synthetic data for 3D reconstruction of FIB tomography data using generative adversarial networks ( Poster ) > link | Trushal Sardhara 路 Christian Cyron 路 Martin Ritter 路 Roland Aydin 馃敆 |
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Upsampling DINOv2 features for unsupervised vision tasks and weakly supervised materials segmentation ( Poster ) > link | Ronan Docherty 路 Antonis Vamvakeros 路 Samuel J Cooper 馃敆 |
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Deterministic global optimization for sample-efficient molecular design with generative machine learning ( Poster ) > link | Jan Rittig 路 Malte Franke 路 Alexander Mitsos 馃敆 |
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Towards Autonomous Nanomaterials Synthesis via Reaction-Diffusion Coupling ( Poster ) > link | Andrew Ritchhart 路 Elias Nakouzi 路 Maxim Ziatdinov 馃敆 |
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Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations ( Poster ) > link | Edmund Judge 路 Mohammed Azzouzi 路 Austin Mroz 路 Antonio del Rio Chanona 路 Kim Jelfs 馃敆 |
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Scaling autoregressive models for lattice thermodynamics ( Poster ) > link | Xiaochen Du 路 Sulin Liu 路 Rafael Gomez-Bombarelli 馃敆 |
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Leveraging Large Language Models for Explaining Material Synthesis Mechanisms: The Foundation of Materials Discovery ( Poster ) > link | Yingming Pu 路 Liping Huang 路 Tao Lin 路 Hongyu Chen 馃敆 |
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Human-in-the-loop interface for Automated experiments in Electron Microscopy, Automated characterization ( Poster ) > link | UTKARSH PRATIUSH 路 Gerd Duscher 路 Sergei Kalinin 馃敆 |
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Automatic solid form classification in pharmaceutical drug development ( Poster ) > link | Julius Lange 路 Leonid Komissarov 路 Rene Lang 路 Dennis Enkelmann 路 Andrea Anelli 馃敆 |
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Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules? ( Poster ) > link | Andres Guzman-Cordero 路 Luca Thiede 路 Gary Tom 路 Alan Aspuru-Guzik 路 Felix Strieth-Kalthoff 路 Agustinus Kristiadi 馃敆 |
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Crystal Design Amidst Noisy DFT Signals: A Reinforcement Learning Approach ( Poster ) > link | Prashant Govindarajan 路 Mathieu Reymond 路 Santiago Miret 路 Mariano Phielipp 路 Sarath Chandar 馃敆 |
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A Geometric Foundation Model for Crystalline Material Discovery ( Poster ) > link | Shengchao Liu 路 Divin Yan 路 weitao Du 路 Zhuoxinran Li 路 Zhiling Zheng 路 Omar Yaghi 路 Christian Borgs 路 Hongyu Guo 路 Animashree Anandkumar 路 Jennifer Chayes 馃敆 |
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Large scale Extraction of Composition and Properties from Materials Tables ( Poster ) > link | Kausik Hira 路 Mohd Zaki 路 Mausam 路 N M Anoop Krishnan 馃敆 |