NeurIPS 2023 Workshop AI4Science Submissions

CHARM: Creating Halos with Auto-Regressive Multi-stage networks
Shivam Pandey, Chirag Modi, Benjamin Dan Wandelt, Guilhem Lavaux
- Published: 28 Oct 2023, Last Modified: 07 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Expression Sampler as a Dynamic Benchmark for Symbolic Regression
Ioana Marinescu, Younes Strittmatter, Chad C Williams, Sebastian Musslick
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning
Tianlang Chen, Shengjie Luo, Di He, Shuxin Zheng, Tie-Yan Liu, Liwei Wang
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Harmonic Prior Self-conditioned Flow Matching for Multi-Ligand Docking and Binding Site Design
Hannes Stark, Bowen Jing, Regina Barzilay, Tommi Jaakkola
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
Compositional Generative Inverse Design
Tailin Wu, Takashi Maruyama, Long Wei, Tao Zhang, Yilun Du, Gianluca Iaccarino, Jure Leskovec
- Published: 28 Oct 2023, Last Modified: 29 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Unsupervised Representation Learning of Brain Activity via Bridging Voxel Activity and Functional Connectivity
Ali Behrouz, Parsa Delavari, Farnoosh Hashemi
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
SNIP: Bridging Mathematical Symbolic and Numeric Realms with Unified Pre-training
Kazem Meidani, Parshin Shojaee, Chandan K. Reddy, Amir Barati Farimani
- Published: 28 Oct 2023, Last Modified: 15 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Exploring the applications of Neural Cellular Automata in molecular sciences
Sebastian Pagel, Leroy Cronin
- Published: 28 Oct 2023, Last Modified: 30 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Latent Diffusion Model for DNA Sequence Generation
Zehui Li, Yuhao Ni, Tim August B. Huygelen, Akashaditya Das, Guoxuan Xia, Guy-Bart Stan, Yiren Zhao
- Published: 28 Oct 2023, Last Modified: 08 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
On Modelability and Generalizability: Are Machine Learning Models for Drug Synergy Exploiting Artefacts and Biases in Available Data?
Arushi GK Majha, Andreas Bender, Ian Stott
- Published: 28 Oct 2023, Last Modified: 10 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Molecule Design by Latent Prompt Transformer
Deqian Kong, Yuhao Huang, Jianwen Xie, Ying Nian Wu
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Modelling biology in novel ways - an AI-first course in Structural Bioinformatics
Kieran Didi, Charles Harris, Pietro Lio, Rainer Beck
- Published: 28 Oct 2023, Last Modified: 06 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Optimizing Markov Chain Monte Carlo Convergence with Normalizing Flows and Gibbs Sampling
Christoph Schönle, Marylou Gabrié
- Published: 28 Oct 2023, Last Modified: 20 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Baking Symmetry into GFlowNets
George Ma, Emmanuel Bengio, Yoshua Bengio, Dinghuai Zhang
- Published: 28 Oct 2023, Last Modified: 15 Nov 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
SBMLtoODEjax: Efficient Simulation and Optimization of Biological Network Models in JAX
Mayalen Etcheverry, Michael Levin, Clément Moulin-Frier, Pierre-Yves Oudeyer
- Published: 28 Oct 2023, Last Modified: 27 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Augmenting large language models with chemistry tools
Andres M Bran, Sam Cox, Oliver Schilter, Carlo Baldassari, Andrew White, Philippe Schwaller
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
AI Framework for Generative Design of Computational Experiments with Structures in Physical Environment
Gleb Vitalevich Solovev, Anna Kalyuzhnaya, Alexander Hvatov, Nikita Starodubcev, Oleg Petrov, Nikolay Nikitin
- Published: 28 Oct 2023, Last Modified: 07 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise
Rebecca Manuela Neeser, Bruno Correia, Philippe Schwaller
- Published: 28 Oct 2023, Last Modified: 17 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Learning Inter-Graph Interactions Between Heterogeneous Substructures of Chemical Systems
Gyoung S. Na
- Published: 28 Oct 2023, Last Modified: 27 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Holistic chemical evaluation reveals pitfalls in reaction prediction models
Victor Sabanza Gil, Andres M Bran, Malte Franke, Rémi Schlama, Jeremy S. Luterbacher, Philippe Schwaller
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
Machine Learning Force Fields with Data Cost Aware Training
Alexander Bukharin, Tianyi Liu, Shengjie Wang, Simiao Zuo, Weihao Gao, Wen Yan, Tuo Zhao
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Surrogate Modeling for Computationally Expensive Simulations of Supernovae in High-Resolution Galaxy Simulations
Keiya Hirashima, Kana Moriwaki, Michiko S. Fujii, Yutaka Hirai, Takayuki R. Saitoh, Junichiro Makino, Shirley Ho
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Using the Transformer Model for Physical Simulation: An application on Transient Thermal Analysis for 3D Printing Process Simulation
Qian Chen, Luyang Kong, Florian Dugast, Albert To
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Protein Language Model-Powered 3D Ligand Binding Site Prediction from Protein Sequence
Shuo Zhang, Lei Xie
- Published: 28 Oct 2023, Last Modified: 02 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Coupling Semi-supervised Learning with Reinforcement Learning for Better Decision Making --- An application to Cryo-EM Data Collection
Ziping Xu, Quanfu Fan, Yilai Li, Emma Rose Lee, John Maxwell Cohn, Ambuj Tewari, Seychelle M Vos, Michael Cianfrocco
- Published: 28 Oct 2023, Last Modified: 05 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone