NeurIPS 2024 Workshop AI4Mat Submissions

Equivariant conditional diffusion model for exploring the chemical space around Vaska’s complex
François R J Cornet, Pratham Deshmukh, Bardi Benediktsson, Mikkel N. Schmidt, Arghya Bhowmik
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Epitaxial Thin Film Interface Imaging with Deep Learning
Ankit S. Disa, Pranav Kakhandiki, Yimeng Min
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
LLaMat: Large Language Models for Materials Science Information Extraction
NeurIPS 2024 Workshop AI4Mat Submission87 Authors
- Published: 08 Oct 2024, Last Modified: 09 Dec 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
If optimizing for general parameters in chemistry is useful, why is it hardly done?
Stefan P. Schmid, Ella Miray Rajaonson, Cher Tian Ser, Mohammad Haddadnia, Shi Xuan Leong, Alan Aspuru-Guzik, Agustinus Kristiadi, Kjell Jorner, Felix Strieth-Kalthoff
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Efficient Design-and-Control Automation with Reinforcement Learning and Adaptive Exploration
Jiajun Fan, Hongyao Tang, Michael Przystupa, Mariano Phielipp, Santiago Miret, Glen Berseth
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Crystal Design Amidst Noisy DFT Signals: A Reinforcement Learning Approach
Prashant Govindarajan, Mathieu Reymond, Santiago Miret, Mariano Phielipp, Sarath Chandar
- Published: 03 Nov 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Scientific Knowledge Graph and Ontology Generation using Open Large Language Models
Alexandru Oarga, Matthew Hart, Andres M Bran, Magdalena Lederbauer, Philippe Schwaller
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Large scale Extraction of Composition and Properties from Materials Tables
NeurIPS 2024 Workshop AI4Mat Submission82 Authors
- Published: 03 Nov 2024, Last Modified: 09 Dec 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
WyckoffTransformer: Generation of Symmetric Crystals
Nikita Kazeev, Ruiming Zhu, Ignat Romanov, Andrey E Ustyuzhanin, Shuya Yamazaki, Wei Nong, Kedar Hippalgaonkar
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
MolGen-Transformer: An open-source self-supervised model for Molecular Generation and Latent Space Exploration
Chih-Hsuan Yang, Rebekah Duke, Parker Delaney Sornberger, Moses Ogbaje, Chad Risko, Baskar Ganapathysubramanian
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
NeurIPS 2024 Workshop AI4Mat Submission79 Authors
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Spectro: A multi-modal approach for molecule elucidation using IR and NMR data
Edwin Chacko, Rudra Sondhi, Arnav Praveen, Kylie L. Luska, Rodrigo Vargas-Hernandez
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Automatic solid form classification in pharmaceutical drug development
Julius Lange, Leonid Komissarov, Rene Lang, Dennis Dimo Enkelmann, Andrea Anelli
- Published: 03 Nov 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Scaling autoregressive models for lattice thermodynamics
Xiaochen Du, Sulin Liu, Rafael Gomez-Bombarelli
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Autonomous robotic experimentation system for powder X-ray diffraction
Yuto Yotsumoto, YusakuNakajima, Ryusei Takamoto, Yasuo Takeichi, Kanta Ono
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
dZiner: Rational Inverse Design of Materials with AI Agents
Mehrad Ansari, Jeffrey Watchorn, Carla E. Brown, Joseph S Brown
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Advancing the ColabFit Exchange towards a Web-scale Data Source for Machine Learning Interatomic Potentials
Eric Fuemmeler, Gregory Wolfe, Amit Gupta, Joshua A. Vita, Ellad B. Tadmor, Stefano Martiniani
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
Daniel Levy, Siba Smarak Panigrahi, Sékou-Oumar Kaba, Qiang Zhu, Mikhail Galkin, Santiago Miret, Siamak Ravanbakhsh
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
3D Multiphase Heterogeneous Microstructure Generation Using Conditional Latent Diffusion Models
NeurIPS 2024 Workshop AI4Mat Submission69 Authors
- Published: 08 Oct 2024, Last Modified: 16 Jan 2025
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Learning to Optimize Molecules with a Chemical Language Model
NeurIPS 2024 Workshop AI4Mat Submission68 Authors
- Published: 08 Oct 2024, Last Modified: 09 Dec 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Towards Autonomous Nanomaterials Synthesis via Reaction-Diffusion Coupling
Andrew Ritchhart, Elias Nakouzi, Maxim Ziatdinov
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gomez-Bombarelli
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Force-Controlled Robotic Mechanochemical Synthesis
YusakuNakajima, Kai Kawasaki, Yasuo Takeichi, Masashi Hamaya, Yoshitaka Ushiku, Kanta Ono
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Human-in-the-loop interface for Automated experiments in Electron Microscopy, Automated characterization
Utkarsh Pratiush, Gerd Duscher, Sergei Kalinin
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Perovs-Dopants: Machine Learning Potentials for Doped Bulk Structures
Xiaoxiao Wang, Suehyun Park, Santiago Miret
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone