ICML 2024 Workshop AI4Science Submissions

Towards Reliable Uncertainty Estimates for Drug Discovery: A Large-scale Temporal Study of Probability Calibration
Hannah Rosa Friesacher, Emma Svensson, Adam Arany, Lewis Mervin, Ola Engkvist
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Unmixing Noise from Hawkes Process to Model Learned Physiological Events
Guillaume Staerman, Virginie Loison, Thomas Moreau
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Learning Long Timescale in Molecular Dynamics by Nano-GPT
Yuan Yao, Wenqi Zeng
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
SE(3)-Equivariant Diffusion Graph Nets: Synthesizing Flow Fields by Denoising Invariant Latents on Graphs
Mario Lino Valencia, Nils Thuerey, Tobias Pfaff
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Marrying Causal Representation Learning with Dynamical Systems for Science
Dingling Yao, Caroline Muller, Francesco Locatello
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Forecasting Smog Clouds With Deep Learning: A Proof-Of-Concept
Valentijn Oldenburg, Juan Cardenas-Cartagena, Matias Valdenegro-Toro
- Published: 17 Jun 2024, Last Modified: 06 Sept 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Retrieve to Explain: Evidence-driven Predictions with Language Models
Ravi Patel, Angus Brayne, Rogier Hintzen, Daniel Jaroslawicz, Georgiana Neculae, Dane S. Corneil
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
MSAGPT: Neural Prompting Protein Structure Prediction via MSA Generative Pre-Training
Bo Chen, Zhilei Bei, Xingyi Cheng, Pan Li, Jie Tang, Le Song
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Consistent Validation for Predictive Methods in Spatial Settings
David R. Burt, Yunyi Shen, Tamara Broderick
- Published: 17 Jun 2024, Last Modified: 18 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Physics-Informed Neural Networks for Derivative-Constrained PDEs
Kentaro Hoshisashi, Carolyn E. Phelan, Paolo Barucca
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
A Multi-View Mixture-of-Experts based on Language and Graphs for Molecular Properties Prediction
Victor Yukio Shirasuna, Eduardo Soares, Emilio Vital Brazil, Karen Fiorella Aquino Gutierrez, Renato Cerqueira, Seiji Takeda, Akihiro Kishimoto
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Neural Incremental Data Assimilation
Matthieu Blanke, Ronan Fablet, Marc Lelarge
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Efficient 3D Molecular Generation with Flow Matching and Scale Optimal Transport
Ross Irwin, Alessandro Tibo, Jon Paul Janet, Simon Olsson
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Processing large-scale Graphs with G-Signatures
Lukas Gruber, Bernhard Schäfl, Johannes Brandstetter, Sepp Hochreiter
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Mind-to-Image: Projecting Visual Mental Imagination of the Brain from fMRI
Hugo Caselles-Dupré, Charles Mellerio, Herent, Alizée Lopez-Persem, Benoît Béranger, Pierre Fautrel, Gauthier Vernier, Matthieu Cord
- Published: 17 Jun 2024, Last Modified: 24 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Boost Your Crystal Model with Denoising Pre-training
Shuaike Shen, Ke Liu, Muzhi Zhu, Hao Chen
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Training Compute-Optimal Protein Language Models
Xingyi Cheng, Bo Chen, Pan Li, Jing Gong, Jie Tang, Le Song
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Uncertainty-aware Surrogate Models for Airfoil Flow Simulations with Denoising Diffusion Probabilistic Models
Qiang Liu, Nils Thuerey
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Message-Passing Monte Carlo: Generating low-discrepancy point sets via Graph Neural Networks
T. Konstantin Rusch, Nathan Kirk, Michael M. Bronstein, Christiane Lemieux, Daniela Rus
- Published: 17 Jun 2024, Last Modified: 20 Aug 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Large-Scale Discovery of Experimental Designs in Super-Resolution Microscopy with XLuminA
Carla Rodríguez, Sören Arlt, Leonhard Möckl, Mario Krenn
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Oral
- Readers: Everyone
Grappa - A Machine Learned Molecular Mechanics Force Field
Leif Seute, Eric Hartmann, Jan Stuehmer, Frauke Gräter
- Published: 17 Jun 2024, Last Modified: 26 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Impact4Cast: Forecasting high-impact research topics via machine learning on evolving knowledge graphs
Xuemei Gu, Mario Krenn
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Improving AlphaFlow for Efficient Protein Ensembles Generation
Shaoning Li, Mingyu Li, Yusong Wang, Xinheng He, Zhang Jian, Nanning Zheng, Pheng-Ann Heng
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Neural Thermodynamic Integration: Free Energies from Energy-based Diffusion Models
Bálint Máté, François Fleuret, Tristan Bereau
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Parameter Tuning and Modeling of a Rotary Kiln using Physics-Informed Neural Networks
Janak M. Patel, Vishal Sudam Jadhav, Anirudh Deodhar, Shirish Karande, Venkataramana Runkana
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone