ICLR 2025 Workshop AI4MAT Submissions

MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data
Wentao Li, 陈奕哲, Jiangjie Qiu, Xiaonan Wang
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
ELECTRA: A Symmetry-breaking Cartesian Network for Charge Density Prediction with Floating Orbitals
Jonas Elsborg, Luca Thiede, Alan Aspuru-Guzik, Tejs Vegge, Arghya Bhowmik
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
CrysLDM: Latent Diffusion Model for Crystal Material Generation
Subhojyoti Khastagir, KISHALAY DAS, Pawan Goyal, Seung-Cheol Lee, Satadeep Bhattacharjee, Niloy Ganguly
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Accelerating High-Efficiency Organic Photovoltaic Discovery via Pretrained Graph Neural Networks and Generative Reinforcement Learning
Jiangjie Qiu, Hou Hei Lam, Xiuyuan Hu, Wentao Li, Siwei Fu, Fankun Zeng, Hao Zhang, Xiaonan Wang
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
SMI-TED: A large-scale foundation model for materials and chemistry
Emilio Vital Brazil, Eduardo Soares, Victor Yukio Shirasuna, Renato Cerqueira, Dmitry Zubarev, Kristin Schmidt
- Published: 09 Apr 2025, Last Modified: 10 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
A Foundation Model for Simulation-Grade Molecular Electron Densities
Eduardo Soares, Dmitry Zubarev, Victor Yukio Shirasuna, Emilio Vital Brazil, Breno W S R Carvalho, Brandi Ransom, Holt Bui, Krystelle Lionti, Caio Rodrigues Gama, Daniel Djinishian de Briquez
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Representing surfactants by foundation models
Eduardo Soares, Zeynep Sumer, Emilio Vital Brazil, Dave Braines, Richard L Anderson
- Published: 09 Apr 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Feature Informed Batch Selection may Accelerate Training and Tuning of Chemical Foundation Models
Benjamin du Pont, Omar Allam, Aayush R. Singh, Ang Xiao
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Towards Extrapolation in Deep Material Property Regression
Mianzhi Pan, JianFei Li, Yawen Ouyang, Wei-Ying Ma, Jianbing Zhang, Hao Zhou
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi, Xiang Fu, Yi-Lun Liao, Vahe Gharakhanyan, Benjamin Kurt Miller, Anuroop Sriram, Zachary Ward Ulissi
- Published: 03 Mar 2025, Last Modified: 15 Apr 2025
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Accelerated Gradient-Based Design Optimization via Differentiable Physics Informed Neural Operator for Composite Materials Processing
Janak M. Patel, Milad Ramezankhani, Anirudh Deodhar, Dagnachew Birru
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
It Takes Two to Tango: Directly Optimizing for Constrained Synthesizability in Generative Molecular Design
Jeff Guo, Philippe Schwaller
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
Reliability of Deep Learning Models for Scanning Electron Microscopy Analysis
Chuen-Wun Pai, HUNG-WEI HSUEH, Shu-han Hsu
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
TDCM25: A Multi-Modal Multi-Task Benchmark for Temperature-Dependent Crystalline Materials
Can Polat, HASAN KURBAN, Erchin Serpedin, Mustafa Kurban
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
In-Context Fine-Tuning for Neural Operators
Yash Patel, Abhiti Mishra, Ambuj Tewari
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone
NeuralDEM: Real-time Simulation of Industrial Particulate Flows
Benedikt Alkin, Tobias Kronlachner, Samuele Papa, Stefan Pirker, Thomas Lichtenegger, Johannes Brandstetter
- Published: 03 Mar 2025, Last Modified: 09 Apr 2025
- AI4MAT-ICLR-2025 Poster
- Readers: Everyone