ICML 2024 Workshop AI4Science Submissions

Transfer Learning in Multi-fidelity Surrogate Modeling: A Wind Farm Case
Dichang Zhang, Zexia Zhang, Christian Santoni, Ali Khosronejad, Dimitris Samaras
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Non-Differentiable Diffusion Guidance for Improved Molecular Geometry
Yuchen Shen, Chenhao Zhang, Chenghui Zhou, Sijie Fu, Newell Washburn, Barnabas Poczos
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Cell Morphology-Guided Small Molecule Generation with GFlowNets
Stephen Zhewen Lu, Ziqing Lu, Ehsan Hajiramezanali, Tommaso Biancalani, Yoshua Bengio, Gabriele Scalia, Michał Koziarski
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Knowledge Graph Extraction from Total Synthesis Documents
Andres M Bran, Zlatko Jončev, Philippe Schwaller
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
The Convolution-Closed Hurdle Motif With an Application to Tensor Decomposition
John Hood, Aaron Schein
- Published: 17 Jun 2024, Last Modified: 23 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Tail Extrapolation in target-aware conditional molecule generation
Weichi Yao, Cameron Gruich, Bryan Goldsmith, Yixin Wang
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Sorting Out Quantum Monte Carlo
Jack Richter-Powell, Luca Thiede, Alan Aspuru-Guzik, David Duvenaud
- Published: 26 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Secondary Structure-Guided Novel Protein Sequence Generation with Latent Graph Diffusion
Yutong Hu, Yang Tan, Andi Han, Lirong Zheng, Liang Hong, Bingxin Zhou
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Swallowing the Bitter Pill: Simplified Scalable Conformer Generation
Yuyang Wang, Ahmed A. A. Elhag, Navdeep Jaitly, Joshua M. Susskind, Miguel Ángel Bautista
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Fourier Neural Operator based surrogates for $\textrm{CO}_2$ storage in realistic geologies
Anirban Chandra, Marius Koch, Suraj Pawar, Aniruddha Panda, Kamyar Azizzadenesheli, Jeroen Snippe, Faruk O. Alpak, Farah Hariri, Clement Etienam, Pandu Devarakota, Anima Anandkumar, Detlef Hohl
- Published: 17 Jun 2024, Last Modified: 23 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
MolGene-E: Inverse Molecular Design to Modulate Single Cell Transcriptomics
Rahul Ohlan, Raswanth Murugan, Li Xie, Mohammadsadeq Mottaqi, Shuo Zhang, Lei Xie
- Published: 17 Jun 2024, Last Modified: 23 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
PAIR: Boosting the Predictive Power of Protein Representations with a Corpus of Text Annotations
Haonan Duan, Marta Skreta, Leonardo Cotta, Ella Miray Rajaonson, Nikita Dhawan, Alan Aspuru-Guzik, Chris J. Maddison
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Efficiency and Transferability of Inductive Mondrian Conformal Predictors for Drug-Drug Synergy
Arushi GK Majha
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Constructing gauge-invariant neural networks for scientific applications
Manos Theodosis, Demba E. Ba, Nima Dehmamy
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
PathoLM: Identifying Pathogenicity From The DNA Sequence Through The Genome Foundation Model
Sajib Acharjee Dip
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
SiBBlInGS: Similarity-driven Building-Block Inference using Graphs across States
Noga Mudrik, Gal Mishne, Adam Shabti Charles
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Euler operators for mis-specified physics-informed neural networks
Charlie Cowen-Breen, Yongji Wang, Stephen Bates, Ching-Yao Lai
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Learning the boundary-to-domain mapping using Lifting Product Fourier Neural Operators for partial differential equations
Aditya Kashi, Arka Daw, Muralikrishnan Gopalakrishnan Meena, Hao Lu
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Ensemble Guidance: Towards Generative 3D SBDD in Bioactive Chemical Spaces
Charles Harris, Arian Rokkum Jamasb, Pietro Lio, Tom Leon Blundell
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Deep Learning for Protein-Ligand Docking: Are We There Yet?
Alex Morehead, Nabin Giri, Jian Liu, Jianlin Cheng
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone
Causal Discovery over High-Dimensional Structured Hypothesis Spaces with Causal Graph Partitioning
Ashka Shah, Adela Frances DePavia, Nathaniel C Hudson, Ian Foster, Rick Stevens
- Published: 17 Jun 2024, Last Modified: 24 Jul 2024
- ICML2024-AI4Science Oral
- Readers: Everyone
Accelerating statistical inferences in astrophysics with Neural Networks and Hamiltonian Monte Carlo
Diego Gonzalez-Hernandez, Molly Wolfson, Joseph Hennawi
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Flexible Docking via Unbalanced Flow Matching
Gabriele Corso, Vignesh Ram Somnath, Noah Getz, Regina Barzilay, Tommi Jaakkola, Andreas Krause
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Improving the Accuracy of Coarse-grained Partial Differential Equations with Grid-based Reinforcement Learning
Jan-Philipp von Bassewitz, Sebastian Kaltenbach, Petros Koumoutsakos
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Variable Star Light Curves in Koopman Space
Mario Pasquato, Gaia Carenini, Nicolas Mekhaël, Vittorio F. Braga, Piero Trevisan, Giuseppe Bono, Yashar Hezaveh
- Published: 17 Jun 2024, Last Modified: 24 Jul 2024
- ICML2024-AI4Science Spotlight
- Readers: Everyone