NeurIPS 2024 Workshop AI4Mat Submissions

Applying Multi-Fidelity Bayesian Optimization in Chemistry: Open Challenges and Major Considerations
Edmund Judge, Mohammed Azzouzi, Austin M. Mroz, Antonio Del rio chanona, Kim E. Jelfs
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
SELF-BART : A Transformer-based Molecular Representation Model using SELFIES
Indra Priyadarsini, Seiji Takeda, Lisa Hamada, Emilio Vital Brazil, Eduardo Soares, Hajime Shinohara
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Efficient Autoencoder Pipeline for Discovering High Entropy Alloys with Molecular Dynamics Data
Amirhossein Naghdi Dorabati, Grzegorz Kaszuba, Stefanos Papanikolaou, Andrzej Jaszkiewicz, Piotr Sankowski
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Multi-modal cascade feature transfer for polymer property prediction
Kiichi Obuchi, Yuta Yahagi, Kota Matsui, Kiyohiko Toyama, Shukichi Tanaka
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Sim2Real transfer for catalyst activity prediction
Yuta Yahagi, Kiichi Obuchi, Fumihiko Kosaka, Kota Matsui
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Leveraging Large Language Models for Explaining Material Synthesis Mechanisms: The Foundation of Materials Discovery
Yingming Pu, Liping Huang, Tao Lin, Hongyu Chen
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules?
Andres Guzman Cordero, Luca Thiede, Gary Tom, Alan Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi
- Published: 03 Nov 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Contrastive Language–Structure Pre-training Driven by Materials Science Literature
Yuta Suzuki, Tatsunori Taniai, Ryo Igarashi, Kotaro Saito, Naoya Chiba, Yoshitaka Ushiku, Kanta Ono
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Accelerating Quantum Emitter Characterization with Latent Neural Ordinary Differential Equations
Andrew H. Proppe, Kin Long Kelvin Lee, Weiwei Sun, Chantalle J. Krajewska, Oliver Tye, Moungi Bawendi
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Benchmarking of Universal Machine Learning Interatomic Potentials for Structural Relaxation
Carmelo Gonzales, Eric Fuemmeler, Ellad B. Tadmor, Stefano Martiniani, Santiago Miret
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Avoiding Post-Processing with Context: Texture Boundary Detection in Metallography
Inbal Cohen, Julien Robitaille, Francis Quintal Lauzon, Ofer Beeri, Shai Avidan, Gal Oren
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Deterministic global optimization for sample-efficient molecular design with generative machine learning
Jan G. Rittig, Malte Franke, Alexander Mitsos
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Upsampling DINOv2 features for unsupervised vision tasks and weakly supervised materials segmentation
Ronan Docherty, Antonis Vamvakeros, Samuel J. Cooper
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Multi-View Mixture-of-Experts for Predicting Molecular Properties Using SMILES, SELFIES, and Graph-Based Representations
Eduardo Soares, Indra Priyadarsini, Emilio Vital Brazil, Victor Yukio Shirasuna, Seiji Takeda
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
LatentDE: Latent-based Directed Evolution accelerated by Gradient Ascent for Protein Sequence Design
Thanh V. T. Tran, Nhat Khang Ngo, Viet Thanh Duy Nguyen, Hy Truong Son
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
MOTIFNet: Automating the Analysis of Amphiphile and Block Polymer Self-Assembly from SAXS Data
Daoyuan Li, Shuquan Cui, Mahesh Mahanthappa, Frank Bates, Timothy Lodge, Joern Ilja Siepmann
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
XRayPro: A self-supervised multimodal model for MOF application recommendations using PXRD and precursors
NeurIPS 2024 Workshop AI4Mat Submission14 Authors
- Published: 08 Oct 2024, Last Modified: 17 Dec 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Adaptive Representation of MOFs in Bayesian Optimization
NeurIPS 2024 Workshop AI4Mat Submission13 Authors
- Published: 08 Oct 2024, Last Modified: 17 Dec 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Constrained Synthesis with Projected Diffusion Models
NeurIPS 2024 Workshop AI4Mat Submission12 Authors
- Published: 08 Oct 2024, Last Modified: 04 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
A Large Encoder-Decoder Polymer-Based Foundation Model
Eduardo Soares, Nathaniel Park, Emilio Vital Brazil, Victor Yukio Shirasuna
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models
Jeff Guo, Philippe Schwaller
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation
Jeff Guo, Philippe Schwaller
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model
Yanpeng Ye, Jie Ren, Shaozhou Wang, Yuwei Wan, Yixuan Liu, Imran Razzak, Haofen Wang, Tong Xie, Wenjie Zhang
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone
HoneyComb: A Flexible LLM-Based Agent System for Materials Science
Huan Zhang, Yu Song, Ziyu Hou, Santiago Miret, Bang Liu
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024 Spotlight
- Readers: Everyone
Generating ideal synthetic data for 3D reconstruction of FIB tomography data using generative adversarial networks
Trushal Sardhara, Christian J Cyron, Martin Ritter, Roland Aydin
- Published: 08 Oct 2024, Last Modified: 03 Nov 2024
- AI4Mat-NeurIPS-2024
- Readers: Everyone