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13 Results
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Workshop
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rvesimulator: An automated representative volume element simulator for data-driven material discovery Jiaxiang Yi · Miguel Bessa |
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Poster
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Wed 8:45 |
Towards Symmetry-Aware Generation of Periodic Materials Youzhi Luo · Chengkai Liu · Shuiwang Ji |
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Workshop
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Tree-based Quantile Active Learning for automated discovery of MOFs Ashna Jose · Emilie Devijver · Roberta Poloni · Valérie Monbet · Noel Jakse |
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Workshop
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Symbolic Learning for Material Discovery Daniel Cunnington · Flaviu Cipcigan · Rodrigo Neumann Barros Ferreira · Jonathan Booth |
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Workshop
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Fri 14:10 |
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets Flaviu Cipcigan · Jonathan Booth · Rodrigo Neumann Barros Ferreira · Carine Dos Santos · Mathias Steiner |
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Workshop
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Learning Conditional Policies for Crystal Design Using Offline Reinforcement Learning Prashant Govindarajan · Santiago Miret · Jarrid Rector-Brooks · Mariano Phielipp · Janarthanan Rajendran · Sarath Chandar |
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Poster
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Tue 8:45 |
Density of States Prediction of Crystalline Materials via Prompt-guided Multi-Modal Transformer Namkyeong Lee · Heewoong Noh · Sungwon Kim · Dongmin Hyun · Gyoung S. Na · Chanyoung Park |
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Poster
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Thu 15:00 |
M2Hub: Unlocking the Potential of Machine Learning for Materials Discovery Yuanqi Du · Yingheng Wang · Yining Huang · Jianan Canal Li · Yanqiao Zhu · Tian Xie · Chenru Duan · John Gregoire · Carla Gomes |
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Workshop
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Reconstructing Materials Tetrahedron: Challenges in Materials Information Extraction Kausik Hira · Mohd Zaki · Dhruvil Sheth · Mausam · N M Anoop Krishnan |
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Workshop
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Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets Flaviu Cipcigan · Flaviu Cipcigan · Jonathan Booth · Jonathan Booth · Rodrigo Neumann Barros Ferreira · Carine Dos Santos · Carine Dos Santos · Mathias Steiner · Mathias Steiner |
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Workshop
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On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions Alvaro Carbonero · ALEXANDRE DUVAL · Victor Schmidt · Santiago Miret · Alex Hernandez-Garcia · Yoshua Bengio · David Rolnick |
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Workshop
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Tokenizer Effect on Functional Material Prediction: Investigating Contextual Word Embeddings for Knowledge Discovery Tong Xie · Yuwei Wan · Ke Lu · Wenjie Zhang · Chunyu Kit · Bram Hoex |