ICLR 2025 Workshop AI4MAT Submissions

OPERATING ROBOTIC LABORATORIES WITH LARGE LANGUAGE MODELS AND TEACHABLE AGENTS
Aikaterini Vriza, Michael Prince, Henry Chan, Tao Zhou, Mathew Joseph Cherukara
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Evaluating Machine Learning Potentials on Bulk Structures with Neutral Substitutional Defects
Xiaoxiao Wang, Suehyun Park, Kin Long Kelvin Lee, Rachel C. Kurchin, Santiago Miret
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Crystal Generative Modeling with Explicit Autoregressive Conditional Likelihoods and Nontrivial Space Group Stabilizers
Rees Chang, Alex Guerra, Nick Richardson, Ni Zhan, Sulin Liu, Angela Pak, Ryan Marr, Alex M. Ganose, Ryan P Adams, Elif Ertekin
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
Tony Shen, Seonghwan Seo, Ross Irwin, Kieran Didi, Simon Olsson, Woo Youn Kim, Martin Ester
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
3D Microstructure Reconstruction of Aerogels via Conditional GANs
Prakul Pandit, Sugan Kanagasenthinathan, Ameya Rege
- Published: 03 Mar 2025, Last Modified: 15 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
MatDock: Multi-molecule docking in porous materials with flow matching
Malte Franke, Mingrou Xie, Akshay Subramanian, Juno Nam, Rafael Gomez-Bombarelli
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Capturing Global Features of Crystals from Their Bond Networks
Qianxiang Ai, Sartaaj Takrim Khan, Senja Barthel, Seyed Mohamad Moosavi
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
DIRECT PREDICTION OF TENSORIAL PROPERTIES WITH EQUIVARIANT MESSAGE-PASSING: APPLICATIONS TO NONLINEAR OPTICS
Peter R. Miedaner, Kin Long Kelvin Lee, Shiang Fang, Tess Smidt, Keith Nelson
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
DEQuify your force field: More efficient simulations using deep equilibrium models
Andreas Burger, Luca Thiede, Alan Aspuru-Guzik, Nandita Vijaykumar
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Retro-Rank-In: A Ranking-Based Approach for Inorganic Materials Synthesis Planning
Thorben Prein, Elton Pan, Sami Haddouti, Marco Lorenz, Janik Jehkul, Tymoteusz Wilk, Cansu Moran, Menelaos Panagiotis Fotiadis, Artur P. Toshev, Elsa Olivetti, Jennifer L.M. Rupp
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Tango*: Constrained synthesis planning using chemically informed value functions
Daniel P Armstrong, Zlatko Jončev, Jeff Guo, Philippe Schwaller
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
AQForge: Bridging Generative Models and Property Prediction for Materials Discovery
Shivang Agarwal, Rodrigo Wang
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Flow-Based Fragment Identification via Contrastive Learning of Binding Site-Specific Latent Representations
Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing, Michael M. Bronstein, Philippe Schwaller, Bruno Correia
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Benchmarking Text Representations for Crystal Structure Generation with Large Language Models
Shuyi Jia, Aamod Varma, Pranav Manivannan, Dhruva Chayapathy, Victor Fung
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
A physics-based data-driven model for CO$_2$ gas diffusion electrodes to drive automated laboratories
Ivan Grega, Félix Therrien, Abhishek Soni, Karry Ocean, Kevan Dettelbach, Ribwar Ahmadi, Mehrdad Mokhtari, Curtis P. Berlinguette, Yoshua Bengio
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
LLM-as-Judge Meets LLM-as-Optimizer: Enhancing Organic Data Extraction Evaluations Through Dual LLM Approaches
Martiño Ríos-García, Kevin Maik Jablonka
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Automated Data Extraction from Solar Cell Literature Using Large Language Models
Sherjeel Shabih, Christoph T Koch, Kevin Maik Jablonka, José A. Márquez
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Dis-CSP: Disordered crystal structure predictions
Martin Hoffmann Petersen, Ruiming Zhu, Haiwen Dai, Savyasanchi Aggarwal, Wei Nong, Andy Paul Chen, Arghya Bhowmik, Juan Maria Garcia-Lastra, Kedar Hippalgaonkar
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Semantic Device Graphs for Perovskite Solar Cell Design
Anagha Aneesh, Nawaf Alampara, José~A.~Márque, Kevin Maik Jablonka
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
MatBind: Probing the multimodality of materials science with contrastive learning
Adrian Mirza, Le Yang, Anoop K. Chandran, Jona Östreicher, Sebastien Bompas, Bashir Kazimi, Stefan Kesselheim, Pascal Friederich, Stefan Sandfeld, Kevin Maik Jablonka
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Lifting the benchmark iceberg with item-response theory
Mara Schilling-Wilhelmi, Nawaf Alampara, Kevin Maik Jablonka
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians
Ishan Amin, Sanjeev Raja, Aditi S. Krishnapriyan
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
MoMa: A Modular Deep Learning Framework for Material Property Prediction
Botian Wang, Yawen Ouyang, Yaohui Li, Yiqun Wang, Haorui Cui, Jianbing Zhang, Xiaonan Wang, Wei-Ying Ma, Hao Zhou
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Kinetic Langevin Diffusion for Crystalline Materials Generation
François R J Cornet, Federico Bergamin, Arghya Bhowmik, Juan Maria Garcia-Lastra, Jes Frellsen, Mikkel N. Schmidt
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Accelerated Photocatalytic C–C Coupling via Interpretable Deep Learning: Single-Crystal Perovskite Catalyst Design using First-Principles Calculations
Yuze Hao
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone