ICLR 2025 Workshop AI4MAT Submissions

MATMMFUSE: MULTI-MODAL FUSION MODEL FOR MATERIAL PROPERTY PREDICTION
Abhiroop Bhattacharya, Sylvain G. Cloutier
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Does this smell the same? Learning representations of olfactory mixtures using inductive biases
Gary Tom, Cher Tian Ser, Ella Miray Rajaonson, Stanley Lo, Hyun Suk Park, Brian Lee, Benjamin Manuel Sanchez
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
LLM-Augmented Chemical Synthesis and Design Decision Programs
Haorui Wang, Jeff Guo, Lingkai Kong, Rampi Ramprasad, Philippe Schwaller, Yuanqi Du, Chao Zhang
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
MatInvent: Reinforcement Learning for 3D Crystal Diffusion Generation
Junwu Chen, Jeff Guo, Philippe Schwaller
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
What Actually Matters for Materials Discovery: Pitfalls and Recommendations in Bayesian Optimization
Tristan Cinquin, Stanley Lo, Felix Strieth-Kalthoff, Alan Aspuru-Guzik, Geoff Pleiss, Robert Bamler, Tim G. J. Rudner, Vincent Fortuin, Agustinus Kristiadi
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
PriM: Principle-Inspired Material Discovery through Multi-Agent Collaboration
Ryan Zheyuan Lai, Yingming Pu
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Revealing chemical reasoning in LLMs through search on complex planning tasks
Andres M Bran, Théo A. Neukomm, Daniel P Armstrong, Zlatko Jončev, Philippe Schwaller
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Dynamic Fusion for a Multimodal Foundation Model for Materials
Indra Priyadarsini, Seiji Takeda, Lisa Hamada
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Evaluating Universal Interatomic Potentials for Molecular Dynamics of Real-World Minerals
Sajid Mannan, Carmelo Gonzales, Vaibhav Bihani, Kin Long Kelvin Lee, Nitya Nand Gosvami, Santiago Miret, N M Anoop Krishnan
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
nanoMINER: Multimodal Information Extraction for Nanomaterials
Roman Odobesku, Karina Romanova, Sabina Mirzaeva, Oleg Zagorulko, Roman Sim, Rustem Khakimullin, Julia Razlivina, Andrei Dmitrenko, Vladimir Vinogradov
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Towards Faster and More Compact Foundation Models for Molecular Property Prediction
Yasir M. Ghunaim, Andrés Villa, Gergo Ignacz, Gyorgy Szekely, Motasem Alfarra, Bernard Ghanem
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases
Martin Siron, Inel DJAFAR, Etienne du Fayet, Amandine Rossello, Ali Ramlaoui, Alexandre Duval
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
MatFusion: A Multi-Modal Framework Bridging LLMs and Structural Embeddings for Experimental Materials Property Prediction
Yuwei Wan, Yuqi An, Dongzhan Zhou, Jiahao Dong, Chunyu Kit, Wenjie Zhang, Bram Hoex, Tong Xie, Yingheng Wang
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Large Language Models Are Innate Crystal Structure Generators
Jingru Gan, Peichen Zhong, Yuanqi Du, Yanqiao Zhu, Chenru Duan, Haorui Wang, Daniel Schwalbe-Koda, Carla P Gomes, Kristin Persson, Wei Wang
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval
Yuan Chiang, Elvis Hsieh, Chia-Hong Chou, Janosh Riebesell
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Data Curation for Machine Learning Interatomic Potentials by Determinantal Point Processes
Joanna Zou, Youssef Marzouk
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
PLaID: Preference Aligned Language Model for Targeted Inorganic Materials Design
Andy Xu, Rohan Desai, Larry Wang, Gabriel Hope, Ethan T. Ritz
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Open Materials Generation with Stochastic Interpolants
ICLR 2025 Workshop AI4MAT Submission58 Authors
- Published: 03 Mar 2025, Last Modified: 21 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
MLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials through an Open and Accessible Benchmark Platform
Yuan Chiang, Tobias Kreiman, Elizabeth Weaver, Ishan Amin, Matthew Kuner, Christine Zhang, Aaron Kaplan, Daryl Chrzan, Samuel M Blau, Aditi S. Krishnapriyan, Mark Asta
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Detecting Symmetry-Breaking in Molecular Data Distributions
Hannah Lawrence, Elyssa Hofgard, Yuxuan Chen, Tess Smidt, Robin Walters
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning
Prashant Govindarajan, Mathieu Reymond, Antoine Clavaud, Mariano Phielipp, Santiago Miret, Sarath Chandar
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
MatAgent: A human-in-the-loop multi-agent LLM framework for accelerating the material science discovery cycle
Adib Bazgir, Rama chandra Praneeth Madugula, Yuwen Zhang
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Transformer as a Neural Knowledge Graph
Yuki Nishihori, Yusei Ito, Yuta Suzuki, Ryo Igarashi, Yoshitaka Ushiku, Kanta Ono
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Benchmarking Band Gap Prediction for Semiconductor Materials using Multimodal and Multi-Fidelity Data
Haolin Wang, Xianyuan Liu, Anna Jungbluth, Alex Ramadan, Robert Oliver, Haiping Lu
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Active and transfer learning with partially Bayesian neural networks for materials and chemicals
Sarah I. Allec, Maxim Ziatdinov
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone