ICML 2024 Workshop AI4Science Submissions

Bayesian Optimization for the Discovery of Redox Active Quinones
Giacomo De Gobbi, Reyhan Yagmur, Janine Maier, Stefan Spirk, Robert Peharz
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
Tong Wang, Chuan Chen
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
RNAInvBench: Benchmark for the RNA Inverse Design Problem
Jack Cole, Fan Li, Liwen Wu, Ke Li
- Published: 17 Jun 2024, Last Modified: 22 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
PIED: Physics-Informed Experimental Design For Inverse Problems
Apivich Hemachandra, Gregory Kang Ruey Lau, See-Kiong Ng, Bryan Kian Hsiang Low
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Large Language Models for Automated Open-domain Scientific Hypotheses Discovery
Zonglin Yang, Xinya Du, JUNXIAN LI, Jie Zheng, Soujanya Poria, Erik Cambria
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
PINNACLE: PINN Adaptive ColLocation and Experimental points selection
Gregory Kang Ruey Lau, Apivich Hemachandra, See-Kiong Ng, Bryan Kian Hsiang Low
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Oral
- Readers: Everyone
Equivariant Neural Diffusion for Molecule Generation
François R J Cornet, Grigory Bartosh, Mikkel N. Schmidt, Christian A. Naesseth
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Exploring Neural Scaling Laws in Molecular Pretraining with Synthetic Tasks
Rodrigo Hormazabal, Seung Woo Ko, Inwan Yoo, Sehui Han, Paul Bertens
- Published: 17 Jun 2024, Last Modified: 26 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Unfolding Time: Generative Modeling for Turbulent Flows in 4D
Abdullah Saydemir, Marten Lienen, Stephan Günnemann
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
The Efficacy of Pre-training in Chemical Graph Out-of-distribution Generalization
Qi Liu, Rosa H. M. Chan, Rose Yu
- Published: 17 Jun 2024, Last Modified: 24 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Meta-Designing Quantum Experiments with Language Models
Sören Arlt, Haonan Duan, Felix Li, Sang Michael Xie, Yuhuai Wu, Mario Krenn
- Published: 17 Jun 2024, Last Modified: 26 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
AROMA: Preserving Spatial Structure for Latent PDE Modeling with Local Neural Fields
Louis Serrano, Thomas X Wang, Etienne Le Naour, Jean-Noël Vittaut, Patrick Gallinari
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
NCIDiff: Non-covalent Interaction-generative Diffusion Model for Improving Reliability of 3D Molecule Generation Inside Protein Pocket
Joongwon Lee, Wonho Zhung, Woo Youn Kim
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Equivariant Transformer Forcefields for Molecular Conformer Generation
Rui Feng, Binghong Chen, Chao Zhang
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Towards Enforcing Hard Physics Constraints in Operator Learning Frameworks
Valentin Duruisseaux, Miguel Liu-Schiaffini, Julius Berner, Anima Anandkumar
- Published: 17 Jun 2024, Last Modified: 02 Sept 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Filling in the Gaps: LLM-Based Structured Data Generation from Semi-Structured Scientific Data
Hanbum Ko, Hongjun Yang, Sehui Han, Sungwoong Kim, Sungbin Lim, Rodrigo Hormazabal
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Scalable Multi-Task Transfer Learning for Molecular Property Prediction
Chanhui Lee, Dae-Woong Jeong, Sung Moon Ko, Sumin Lee, Hyunseung Kim, Soorin Yim, Sehui Han, Sungwoong Kim, Sungbin Lim
- Published: 17 Jun 2024, Last Modified: 26 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
3D Reconstruction of Dark Matter Fields with Diffusion Models: Towards Application to Galaxy Surveys
Core Francisco Park, Nayantara Mudur, Carolina Cuesta-Lazaro, Yueying Ni, Victoria Ono, Douglas Finkbeiner
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Learning cure kinetics of frontal polymerization PDEs using differentiable simulations
Pengfei Cai, Qibang Liu, Philippe Geubelle, Rafael Gomez-Bombarelli
- Published: 17 Jun 2024, Last Modified: 23 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Gene Regulatory Network Inference from Pre-trained Single-Cell Transcriptomics Transformer with Joint Graph Learning
Sindhura Kommu, Yizhi Wang, Yue Wang, Xuan Wang
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Inpainting Galaxy Counts onto N-Body Simulations over Multiple Cosmologies and Astrophysics
Antoine Bourdin, Ronan Legin, Matthew Ho, Alexandre Adam, Yashar Hezaveh, Laurence Perreault-Levasseur
- Published: 17 Jun 2024, Last Modified: 25 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Accounting for Selection Effects in Supernova Cosmology with Simulation-Based Inference and Hierarchical Bayesian Modelling
Benjamin M. Boyd, Matthew Grayling, Kaisey S. Mandel
- Published: 17 Jun 2024, Last Modified: 22 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Synthetic Data-driven Prediction of Height for Childhood Malnutrition
David Berthiaume, Yuan Tang, Chau Nguyen, Siyu Gai, Emilia Mazzolenis, Weiwei Pan
- Published: 17 Jun 2024, Last Modified: 26 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Task Addition in Multi-Task Learning by Geometrical Alignment
Soorin Yim, Dae-Woong Jeong, Sung Moon Ko, Sumin Lee, Hyunseung Kim, Chanhui Lee, Sehui Han
- Published: 17 Jun 2024, Last Modified: 19 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone
Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
Kangyu Zheng, Yingzhou Lu, ZAIXI ZHANG, Zhongwei Wan, Yao Ma, Marinka Zitnik, Tianfan Fu
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ICML2024-AI4Science Poster
- Readers: Everyone