BOKU 2024 AI4Mat Submissions

Knowledge Graph Extraction from Total Synthesis Documents
Andres M Bran, Zlatko Jončev, Philippe Schwaller
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
Are LLMs Ready for Real-World Materials Discovery?
Santiago Miret, N M Anoop Krishnan
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Extraction of Compositions from Texts of Material Science Articles
Dhruvil Bhavesh Sheth, Kausik Hira, Mohd Zaki, N M Anoop Krishnan, Mausam .
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
LLaMat: Large Language Models for Materials Science
Vaibhav Mishra, Somaditya Singh, Mohd Zaki, Hargun Singh Grover, Santiago Miret, Mausam ., N M Anoop Krishnan
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
A Reinforcement Learning Pipeline for Band Gap-directed Crystal Generation
Prashant Govindarajan, Mathieu Reymond, Santiago Miret, Antoine Clavaud, Mariano Phielipp, Sarath Chandar
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Low-Dimensional Projections for Visualizing Energy Landscapes of Atomic Systems
Vaibhav Bihani, Srikanth Sastry, Sayan Ranu, N M Anoop Krishnan
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
KUSP: Python server for deploying ML interatomic potentials
Amit Gupta, Ellad B. Tadmor, Stefano Martiniani
- Published: 08 Jul 2024, Last Modified: 26 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Scaling Computational Performance of Spherical Harmonics Kernels with Triton
Kin Long Kelvin Lee, Mikhail Galkin, Santiago Miret
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Bridging chemical modalities by aligning embeddings
Adrian Mirza, Sebastian Starke, Erinc Merdivan, Kevin Maik Jablonka
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
Efficient Evolutionary Search over Chemical Space with Large Language Models
Haorui Wang, Marta Skreta, Yuanqi Du, Wenhao Gao, Lingkai Kong, Cher Tian Ser, Felix Strieth-Kalthoff, Chenru Duan, Yuchen Zhuang, Yue Yu, Yanqiao Zhu, Alan Aspuru-Guzik, Kirill Neklyudov, Chao Zhang
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
MMSci: A Multimodal Multi-Discipline Dataset for PhD-Level Scientific Comprehension
Zekun Li, Xianjun Yang, Kyuri Choi, Wanrong Zhu, Ryan Hsieh, HyeonJung Kim, Jin Hyuk Lim, Sungyoung Ji, Byungju Lee, Xifeng Yan, Linda Ruth Petzold, Stephen D. Wilson, Woosang Lim, William Yang Wang
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
An Advanced Physics-Informed Neural Operator for Dynamic, Zero-shot, and Near Real-time Simulation of Aerospace Composite Material Curing Process
Milad Ramezankhani, Anirudh Deodhar, Rishi Yash Parekh, Dagnachew Birru
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
Transfer learning based on atomic feature extraction for the prediction of experimental $^{13}$C chemical shifts
Žarko Ivković, Jesús Jover, Jeremy Harvey
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
MatText: Do Language Models Need More than Text & Scale for Materials Modeling?
Nawaf Alampara, Santiago Miret, Kevin Maik Jablonka
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
Using machine-learning and large-language-model extracted data to predict copolymerizations
Mara Schilling-Wilhelmi, Kevin Maik Jablonka
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone
Explainable Deep Multi-View Methodology for HEDP Foam Quality Assessment
Nadav Schneider, Muriel Tzdaka, Galit Strum, Guy Lazovski, Galit Bar, Gilad Oren, Raz Gvishi, Gal Oren
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Oral
- Readers: Everyone
Pretrained Graph Transformers for Chirality-related Tasks
Yifan Du, Junwu Chen, Philippe Schwaller
- Published: 08 Jul 2024, Last Modified: 23 Jul 2024
- AI4Mat-Vienna-2024 Poster
- Readers: Everyone