NeurIPS 2023 Workshop AI4Mat Submissions

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
- Published: 27 Oct 2023, Last Modified: 03 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance
Austin Henry Cheng, Alston Lo, Santiago Miret, Brooks Pate, Alan Aspuru-Guzik
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Inverse-design of organometallic catalysts with guided equivariant diffusion
François R J Cornet, Bardi Benediktsson, Bjarke Hastrup, Arghya Bhowmik, Mikkel N. Schmidt
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
LLM Drug Discovery Challenge: A Contest as a Feasibility Study on the Utilization of Large Language Models in Medicinal Chemistry
Kusuri Murakumo, Naruki Yoshikawa, Kentaro Rikimaru, Shogo Nakamura, Kairi Furui, Takamasa Suzuki, Hiroyuki Yamasaki, Yuki Nishigaya, Yuzo Takagi, Masahito Ohue
- Published: 27 Oct 2023, Last Modified: 04 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
CoDBench: A Critical Evaluation of Data-driven Models for Continuous Dynamical Systems
Priyanshu Burark, Karn Tiwari, Meer Mehran Rashid, Prathosh AP, N M Anoop Krishnan
- Published: 27 Oct 2023, Last Modified: 04 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
CoNO: Complex Neural Operator for Continuous Dynamical Systems
Karn Tiwari, N M Anoop Krishnan, Prathosh AP
- Published: 27 Oct 2023, Last Modified: 03 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
PIHLoRA: Physics-informed hypernetworks for low-ranked adaptation
Ritam Majumdar, Vishal Sudam Jadhav, Anirudh Deodhar, Shirish Karande, Lovekesh Vig, Venkataramana Runkana
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
MTENCODER: A Multi-task Pretrained Transformer Encoder for Materials Representation Learning
Thorben Prein, Elton Pan, Tom Doerr, Elsa Olivetti, Jennifer L.M. Rupp
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Tree-based Quantile Active Learning for automated discovery of MOFs
Ashna Jose, Emilie Devijver, Noel JAKSE, Valérie Monbet, Roberta Poloni
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
Haoyu Li, Shichang Zhang, Longwen Tang, Mathieu Bauchy, Yizhou Sun
- Published: 27 Oct 2023, Last Modified: 12 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Accelerated Modelling of Interfaces for Electronic Devices using Graph Neural Networks
Pratik Brahma, Krishnakumar Sivaganesh Bhattaram, Sayeef Salahuddin
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alan Aspuru-Guzik, Yoshua Bengio
- Published: 27 Oct 2023, Last Modified: 06 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
BroGNet: Momentum-Conserving Graph Neural Stochastic Differential Equation for Learning Brownian Dynamics
Suresh Bishnoi, Jayadeva Jayadeva, Sayan Ranu, N M Anoop Krishnan
- Published: 27 Oct 2023, Last Modified: 04 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Machine learning force field ranking of candidate solid electrolyte interphase structures in Li-ion batteries
James Minuse Stevenson
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Reconstructing Materials Tetrahedron: Challenges in Materials Information Extraction
Kausik Hira, Mohd Zaki, Dhruvil Bhavesh Sheth, Mausam ., N M Anoop Krishnan
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Retrieval of synthesis parameters of polymer nanocomposites using LLMs
Defne Circi, Ghazal Khalighinejad, Shruti Badhwar, Bhuwan Dhingra, L. Brinson
- Published: 11 Dec 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Accelerated Sampling of Rare Events using a Neural Network Bias Potential
Xinru Hua, Rasool Ahmad, Jose Blanchet, Wei Cai
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Learning Interatomic Potentials at Multiple Scales
Xiang Fu, Albert Musaelian, Anders Johansson, Tommi Jaakkola, Boris Kozinsky
- Published: 27 Oct 2023, Last Modified: 23 Nov 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Self-supervised Crack Detection in X-ray Computed Tomography Data of Additive Manufacturing Parts
Saber Nemati, Seyedeh Shaghayegh Rabbanian, Hao Wang, Leslie Butler, Shengmin Guo
- Published: 27 Oct 2023, Last Modified: 03 Nov 2023
- AI4Mat-2023 Poster
- Readers: Everyone
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions
Alvaro Carbonero, Alexandre AGM Duval, Victor Schmidt, Santiago Miret, Alex Hernández-García, Yoshua Bengio, David Rolnick
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Exploring Organic Syntheses through Natural Language
Andres M Bran, CHENG-HUA HUANG, Philippe Schwaller
- Published: 27 Oct 2023, Last Modified: 08 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Crystal-GFN: sampling materials with desirable properties and constraints
Mistal, Alex Hernández-García, Alexandra Volokhova, Alexandre AGM Duval, Yoshua Bengio, Divya Sharma, Pierre Luc Carrier, Michał Koziarski, Victor Schmidt
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Spotlight
- Readers: Everyone
Hierarchical GFlowNet for Crystal Structure Generation
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran, Sunil Gupta, Santu Rana, Svetha Venkatesh
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
AnisoGNN: physics-informed graph neural networks that generalize to anisotropic properties of polycrystals
Guangyu Hu, Marat Latypov
- Published: 27 Oct 2023, Last Modified: 11 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone
Out of Domain Stress Prediction on a Dataset of Simulated 3D Polycrystalline Microstructures
Thomas Lu, Aarti Singh
- Published: 03 Nov 2023, Last Modified: 02 Dec 2023
- AI4Mat-2023 Poster
- Readers: Everyone