NeurIPS 2023 Workshop AI4Science Submissions

AI for Open Science: A Multi-Agent Perspective for Ethically Translating Data to Knowledge
Chase Yakaboski, Gregory Hyde, Clement Nyanhongo, Eugene Santos
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Exploring the Properties and Structure of Real Knowledge Graphs across Scientific Disciplines
Nedelina Teneva, Estevam Hruschka
- Published: 28 Oct 2023, Last Modified: 11 Nov 2023
- NeurIPS 2023 Workshop AI4Science Withdrawn Submission
- Readers: Everyone
Mapping the intermolecular interaction universe through self-supervised learning on molecular crystals
Ada Fang, ZAIXI ZHANG, Marinka Zitnik
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Deep Learning with Physics Priors as Generalized Regularizers
Frank Liu, Agniva Chowdhury
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
ATAT: Automated Tissue Alignment and Traversal
Steven Song, Emaan Mohsin, Andrey Kuznetsov, Christopher Weber, Robert L. Grossman, Aly A Khan
- Published: 28 Oct 2023, Last Modified: 15 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Auto-PINN: Understanding and Optimizing Physics-Informed Neural Architecture
Yicheng Wang, Xiaotian Han, Chia-Yuan Chang, Daochen Zha, Ulisses Braga-Neto, Xia Hu
- Published: 28 Oct 2023, Last Modified: 27 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Transformers are efficient hierarchical chemical graph learners
Zihan Pengmei, Zimu Li, Chih-chan Tien, Risi Kondor, Aaron Dinner
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Rethinking Bayesian Optimization with Gaussian Processes: Insights from Hyperspectral Trait Search
Ruhana Azam, Samuel B Fernandes, Andrew D.B. Leakey, Alexander Lipka, Mohammed Kebir, Sanmi Koyejo
- Published: 28 Oct 2023, Last Modified: 16 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Fast and Scalable Inference of Dynamical Systems via Integral Matching
Baptiste T Rossi, Dimitris Bertsimas
- Published: 28 Oct 2023, Last Modified: 16 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Re-evaluating Retrosynthesis Algorithms with Syntheseus
Krzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin Segler
- Published: 28 Oct 2023, Last Modified: 07 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
GFN-SR: Symbolic Regression with Generative Flow Networks
Sida Li, Ioana Marinescu, Sebastian Musslick
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Transition Path Sampling with Boltzmann Generator-based MCMC Moves
Michael Plainer, Hannes Stark, Charlotte Bunne, Stephan Günnemann
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Predictive Uncertainty Quantification for Graph Neural Network Driven Relaxed Energy Calculations
Joseph Musielewicz, Janice Lan, Matt Uyttendaele
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Modelling single-cell RNA-seq trajectories on a flat statistical manifold
Alessandro Palma, Sergei Rybakov, Leon Hetzel, Fabian J Theis
- Published: 28 Oct 2023, Last Modified: 09 Nov 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
Explaining Drug Repositioning: A Case-Based Reasoning Graph Neural Network Approach
Adriana Carolina Gonzalez Cavazos, Roger Tu, Meghamala Sinha, Andrew Su
- Published: 28 Oct 2023, Last Modified: 05 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
AstroCLIP: Cross-Modal Pre-Training for Astronomical Foundation Models
Francois Lanusse, Liam Holden Parker, Siavash Golkar, Alberto Bietti, Miles Cranmer, Michael Eickenberg, Geraud Krawezik, Michael McCabe, Ruben Ohana, Mariel Pettee, Bruno Régaldo-Saint Blancard, Tiberiu Tesileanu, Kyunghyun Cho, Shirley Ho
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Shape Arithmetic Expressions
Krzysztof Kacprzyk, Mihaela van der Schaar
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
AdsGT: Graph Transformer for Predicting Global Minimum Adsorption Energy
Junwu Chen, Xu Huang, Cheng Hua, Yulian He, Philippe Schwaller
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Learning Interatomic Potentials at Multiple Scales
Xiang Fu, Albert Musaelian, Anders Johansson, Tommi Jaakkola, Boris Kozinsky
- Published: 28 Oct 2023, Last Modified: 23 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Bad Exoplanet! Explaining Degraded Performance when Reconstructing Exoplanets Atmospheric Parameters
Alkis Koudounas, Flavio Giobergia, Elena Baralis
- Published: 28 Oct 2023, Last Modified: 13 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Infusing Spatial Knowledge into Deep Learning for Earth Science: A Hydrological Application
Zelin Xu, Tingsong Xiao, Wenchong He, Yu Wang, Zhe Jiang
- Published: 28 Oct 2023, Last Modified: 07 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Single-cell Masked Autoencoder: An Accurate and Interpretable Automated Immunophenotyper
Jaesik Kim, Matei Ionita, Matthew Eric Lee, Michelle McKeague, Ajinkya Pattekar, Mark Painter, Joost Wagenaar, Van Quynh-Thi Truong, Dylan Norton, Divij Mathew, Yonghyun Nam, Sokratis Apostolidis, Patryk Orzechowski, Sang-Hyuk Jung, Jakob Woerner, Yidi Huang, Nuala J. Meyer, Allison R. Greenplate, Dokyoon Kim, John Wherry
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Seismic hazard analysis with a Factorized Fourier Neural Operator (F-FNO) surrogate model enhanced by transfer learning
Fanny Lehmann, Filippo Gatti, Michaël Bertin, Didier Clouteau
- Published: 28 Oct 2023, Last Modified: 03 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Scalable Deep Potentials as Implicit Hierarchical Semi-Separable Operators
Michael Poli, Stefano Massaroli, Christopher Re, Stefano Ermon
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
scCLIP: Multi-modal Single-cell Contrastive Learning Integration Pre-training
Lei Xiong, Tianlong Chen, Manolis Kellis
- Published: 28 Oct 2023, Last Modified: 23 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone