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                Fri 12:00 a.m. - 12:10 a.m.
            
         | Opening Remark SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 12:10 a.m. - 12:40 a.m.
            
         | Invited Talk (Kevin Yang) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 12:40 a.m. - 1:10 a.m.
            
         | Invited Talk (Lenka Zdeborová) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 1:10 a.m. - 1:40 a.m.
            
         | Invited Talk (Megan Stanley) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 1:40 a.m. - 2:30 a.m.
            
         | Contributed Talk SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 2:30 a.m. - 3:00 a.m.
            
         | Invited Talk (Max Jaderberg) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 3:00 a.m. - 4:00 a.m.
            
         | Poster Session A | 🔗 | 
    | 
            
                Fri 4:00 a.m. - 5:00 a.m.
            
         | Panel SlidesLive Video
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    | 
            
                Fri 5:00 a.m. - 5:30 a.m.
            
         | Invited Talk (	Sacha van Albada) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 5:30 a.m. - 6:00 a.m.
            
         | Invited Talk (Yian Yin) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 6:00 a.m. - 6:30 a.m.
            
         | Invited Talk (Gábor Csányi) SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 6:30 a.m. - 6:40 a.m.
            
         | Coffee Break | 🔗 | 
    | 
            
                Fri 6:40 a.m. - 7:10 a.m.
            
         | Contributed Talk SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 7:10 a.m. - 7:15 a.m.
            
         | Closing Remark SlidesLive Video
 | 🔗 | 
    | 
            
                Fri 7:15 a.m. - 8:00 a.m.
            
         | Poster Session B | 🔗 | 
    | 
            
                 - 
            
         | RNAInvBench: Benchmark for the RNA Inverse Design Problem
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Jack Cole · Fan Li · Liwen Wu · Ke Li
        
        🔗 | 
    | 
            
                 - 
            
         | Antigen-Specific Antibody Design via Direct Energy-based Preference Optimization
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Xiangxin Zhou · Dongyu Xue · Ruizhe Chen · Zaixiang Zheng · Liang Wang · Quanquan Gu
        
        🔗 | 
    | 
            
                 - 
            
         | Large Language Models for Automated Open-domain Scientific Hypotheses Discovery
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Zonglin Yang · Xinya Du · JUNXIAN LI · Jie Zheng · Soujanya Poria · Erik Cambria
        
        🔗 | 
    | 
            
                 - 
            
         | Self-supervised learning for crystal property prediction via denoising
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Alexander New · Nam Q. Le · Michael Pekala · Christopher Stiles
        
        🔗 | 
    | 
            
                 - 
            
         | Accelerating Simulation of Two-Phase Flows with Neural PDE Surrogates
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Yoeri Poels · Koen Minartz · Harshit Bansal · Vlado Menkovski
        
        🔗 | 
    | 
            
                 - 
            
         | Transfer Learning in Multi-fidelity Surrogate Modeling: A Wind Farm Case
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Dichang Zhang · Zexia Zhang · Christian Santoni · Ali Khosronejad · Samaras Dimitris
        
        🔗 | 
    | 
            
                 - 
            
         | PIED: Physics-Informed Experimental Design For Inverse Problems
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Apivich Hemachandra · Gregory Kang Ruey Lau · See-Kiong Ng · Bryan Kian Hsiang Low
        
        🔗 | 
    | 
            
                 - 
            
         | AsEP: Benchmarking Deep Learning Methods for Antibody-specific Epitope Prediction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | ChuNan Liu · Lilian Denzler · Yihong Chen · Brooks Paige · Andrew Martin
        
        🔗 | 
    | 
            
                 - 
            
         | Many-Shot In-Context Learning for Molecular Inverse Design
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | 
                🔗16 presentersSaeed Moayedpour · Alejandro Corrochano-Navarro · Faryad Sahneh · Alexander Koetter · Jiří Vymětal · Lorenzo Anele · Pablo Mas · Yasser Jangjoo · Sizhen Li · Michael Bailey · Marc Bianciotto · Hans Matter · Christoph Grebner · Gerhard Hessler · Ziv Bar-Joseph · Sven Jager | 
    | 
            
                 - 
            
         | TarDis: Achieving Robust and Structured Disentanglement of Multiple Covariates
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Kemal Inecik · Aleyna Kara · Antony Rose · Muzlifah Haniffa · Fabian Theis
        
        🔗 | 
    | 
            
                 - 
            
         | MESS: Modern Electronic Structure Simulations
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Hatem Helal · Andrew Fitzgibbon
        
        🔗 | 
    | 
            
                 - 
            
         | Processing large-scale Graphs with G-Signatures
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Lukas Gruber · Bernhard Schäfl · Johannes Brandstetter · Sepp Hochreiter
        
        🔗 | 
    | 
            
                 - 
            
         | Boost your crystal model with denoising pre-training
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Shuaike Shen · Ke Liu · Muzhi Zhu · Hao Chen
        
        🔗 | 
    | 
            
                 - 
            
         | Topological Neural Networks go Persistent, Equivariant and Continuous
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Yogesh Verma · Amauri Souza · Vikas Garg
        
        🔗 | 
    | 
            
                 - 
            
         | Training Compute-Optimal Protein Language Models
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Xingyi Cheng · Bo Chen · Pan Li · Jing Gong · Jie Tang · Le Song
        
        🔗 | 
    | 
            
                 - 
            
         | GraphBPE: Molecular Graphs Meet Byte-Pair Encoding
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Yuchen Shen · Barnabás Póczos
        
        🔗 | 
    | 
            
                 - 
            
         | Gene Regulatory Network Inference from Pre-trained Single-Cell Transcriptomics Transformer with Joint Graph Learning
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Sindhura Kommu · Yizhi Wang · Yue Wang · Xuan Wang
        
        🔗 | 
    | 
            
                 - 
            
         | A Neural Material Point Method for Particle-based Simulations
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Omer Sharabi · Sacha Lewin · Gilles Louppe
        
        🔗 | 
    | 
            
                 - 
            
         | Deep learning virtual screening with active signature learning improves the identification of small-molecule modulators of complex phenotypes
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | 
                🔗15 presentersDaniel Burkhardt · Inna Lipchina · Samuel Miller · Benjamin Demeo · Doris Fu · peter holderreith · David Kim · Ishan Gupta · Charlotte Nesbitt · Thomas Pfefer · Raziel Rojas-Rodriguez · Zamanighomi · Mauricio Cortes · Alex Shalek · Fabian Theis | 
    | 
            
                 - 
            
         | Retrieve to Explain: Evidence-driven Predictions with Language Models
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Ravi Patel · Angus Brayne · Rogier Hintzen · Daniel Jaroslawicz · Georgiana Neculae · Dane Corneil
        
        🔗 | 
    | 
            
                 - 
            
         | Unfolding Time: Generative Modeling for Turbulent Flows in 4D
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Abdullah Saydemir · Marten Lienen · Stephan Günnemann
        
        🔗 | 
    | 
            
                 - 
            
         | Iterative Sizing Field Prediction for Adaptive Mesh Generation From Expert Demonstrations
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Niklas Freymuth · Philipp Dahlinger · Tobias Würth · Philipp Becker · Aleksandar Taranovic · Onno Grönheim · Luise Kärger · Gerhard Neumann
        
        🔗 | 
    | 
            
                 - 
            
         | Synthetic Data-driven Prediction of Height for Childhood Malnutrition
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | David Berthiaume · Yuan Tang · Chau Nguyen · Siyu Gai · Maria Emilia Mazzolenis · Weiwei Pan
        
        🔗 | 
    | 
            
                 - 
            
         | The Efficacy of Pre-training in Chemical Graph Out-of-distribution Generalization
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Qi Liu · Rosa Chan · Rose Yu
        
        🔗 | 
    | 
            
                 - 
            
         | Multi-Frequency Progressive Refinement for Learned Inverse Scattering
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Owen Melia · Olivia Tsang · Vasilis Charisopoulos · Yuehaw Khoo · Jeremy Hoskins · Rebecca Willett
        
        🔗 | 
    | 
            
                 - 
            
         | Active propulsion noise shaping for multi-rotor aircraft localization
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Tamir Shor · Gabriele Serussi · Tom Hirshberg · Chaim Baskin · Alex Bronstein
        
        🔗 | 
    | 
            
                 - 
            
         | Towards detailed and interpretable hybrid modeling of continental-scale bird migration
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Fiona Lippert · Bart Kranstauber · Patrick Forré · Emiel van Loon
        
        🔗 | 
    | 
            
                 - 
            
         | EggNet: An Evolving Graph-based Graph Attention Network for Particle Track Recontruction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link SlidesLive Video
 | Paolo Calafiura · Jay Chan · Loic Delabrouille · Brandon Wang
        
        🔗 | 
    | 
            
                 - 
            
         | AROMA: Preserving Spatial Structure for Latent PDE Modeling with Local Neural Fields
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Louis Serrano · Thomas Wang · Etienne Le Naour · Jean-Noël Vittaut · patrick gallinari
        
        🔗 | 
    | 
            
                 - 
            
         | Text Serialization and Their Relationship with the Conventional Paradigms of Tabular Machine Learning
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Simon Lee · Kyoka Ono
        
        🔗 | 
    | 
            
                 - 
            
         | Improving the Accuracy of Coarse-grained Partial Differential Equations with Grid-based Reinforcement Learning
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Jan-Philipp von Bassewitz · Sebastian Kaltenbach · Petros Koumoutsakos
        
        🔗 | 
    | 
            
                 - 
            
         | Accelerating Electron Dynamics Simulations through Machine Learned Time Propagators
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Karan Shah · Attila Cangi
        
        🔗 | 
    | 
            
                 - 
            
         | Hyperspectral Unmixing for Raman Spectroscopy via Physics-Constrained Autoencoders
        
        
            
        
        
            
                (
                
                    Oral
                    
                
                )
            >
        
          link | Dimitar Georgiev · Álvaro Fernández-Galiana · Simon Pedersen · Georgios Papadopoulos · Ruoxiao Xie · Molly Stevens · Mauricio Barahona
        
        🔗 | 
    | 
            
                 - 
            
         | Geometric Self-Supervised Pretraining on 3D Protein Structures using Subgraphs
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Michail Chatzianastasis · George Dasoulas · Michalis Vazirgiannis
        
        🔗 | 
    | 
            
                 - 
            
         | Message-Passing Monte Carlo: Generating low-discrepancy point sets via Graph Neural Networks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | T. Konstantin Rusch · Nathan Kirk · Michael Bronstein · Christiane Lemieux · Daniela Rus
        
        🔗 | 
    | 
            
                 - 
            
         | Training-free Design of Augmentations with Data-centric Principles
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Jieke Wu · Wei Huang · Mingyuan Bai · Xiaoling Hu · Yi Duan · Wuyang Chen
        
        🔗 | 
    | 
            
                 - 
            
         | Euler operators for mis-specified physics-informed neural networks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Charlie Cowen-Breen · Yongji Wang · Stephen Bates · Ching-Yao Lai
        
        🔗 | 
    | 
            
                 - 
            
         | A Classifier-Based Approach to Multi-Class Anomaly Detection Applied to Astronomical Time-Series
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Daniel Muthukrishna · Rithwik Gupta
        
        🔗 | 
    | 
            
                 - 
            
         | Projection Killer: peering through high dimensional posterior distribution
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Marco Raveri · Cyrille Doux · Shivam Pandey
        
        🔗 | 
    | 
            
                 - 
            
         | Inpainting Galaxy Counts onto N-Body Simulations over Multiple Cosmologies and Astrophysics
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Antoine Bourdin · Ronan Legin · Matthew Ho · Alexandre Adam · Yashar Hezaveh · Laurence Perreault-Levasseur
        
        🔗 | 
    | 
            
                 - 
            
         | Scalable Anomaly Detection in Batch Polishing Processes for Inertial Confinement Fusion Shells
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Shashank Galla · Akash Tiwari · Kshitij Bhardwaj · Sean Hayes · Satish Bukkapatnam · Suhas Bhandarkar
        
        🔗 | 
    | 
            
                 - 
            
         | Predicting dark matter halo masses from simulated galaxy images and environments
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Austin Larson · John F. Wu · Craig Jones
        
        🔗 | 
    | 
            
                 - 
            
         | Large-Scale Discovery of Experimental Designs in Super-Resolution Microscopy with XLuminA
        
        
            
        
        
            
                (
                
                    Oral
                    
                
                )
            >
        
          link | Carla Rodríguez · Sören Arlt · Leonhard Möckl · Mario Krenn
        
        🔗 | 
    | 
            
                 - 
            
         | MetaGFN: Exploring Distant Modes with Adapted Metadynamics for Continuous GFlowNets
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Dominic Phillips · Flaviu Cipcigan
        
        🔗 | 
    | 
            
                 - 
            
         | Prototype-Based Methods in Explainable AI and Emerging Opportunities in the Geosciences
        
        
            
        
        
            
                (
                
                    Oral
                    
                
                )
            >
        
          link | Anushka Narayanan · Karianne Bergen
        
        🔗 | 
    | 
            
                 - 
            
         | Smoke and Mirrors in Causal Downstream Tasks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Riccardo Cadei · Lukas Lindorfer · Sylvia Cremer · Cordelia Schmid · Francesco Locatello
        
        🔗 | 
    | 
            
                 - 
            
         | Decoding Chemical Predictions: Group Contribution Methods for XAI
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Gabriel Cathoud · Vignesh Ram Somnath · Luis Macedo · Kjell Jorner
        
        🔗 | 
    | 
            
                 - 
            
         | Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Yuanqi Du · Michael Plainer · Rob Brekelmans · Chenru Duan · Frank Noe · Carla Gomes · Alan Aspuru-Guzik · Kirill Neklyudov
        
        🔗 | 
    | 
            
                 - 
            
         | Graph Multi-Similarity Learning for Molecular Property Prediction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Hao Xu · Zhengyang Zhou · Pengyu Hong
        
        🔗 | 
    | 
            
                 - 
            
         | Mind-to-Image: Projecting Visual Mental Imagination of the Brain from fMRI
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Hugo Caselles-Dupré · CHARLES MELLERIO · Paul Herent · Alizée Lopez-Persem · Benoît Béranger · Pierre Fautrel · Gauthier Vernier · Matthieu Cord
        
        🔗 | 
    | 
            
                 - 
            
         | On the Effectiveness of Quantum Chemistry Pre-training for Pharmacological Property Prediction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Arun Raja · Hongtao Zhao · Christian Tyrchan · Eva Nittinger · Michael Bronstein · Charlotte Deane · Garrett Morris
        
        🔗 | 
    | 
            
                 - 
            
         | Deep Learning for Protein-Ligand Docking: Are We There Yet?
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Alex Morehead · Nabin Giri · Jian Liu · Jianlin Cheng
        
        🔗 | 
    | 
            
                 - 
            
         | Overconfident Oracles: Limitations of In Silico Sequence Design Benchmarking
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Shikha Surana · Nathan Grinsztajn · Timothy Atkinson · Paul Duckworth · Thomas Barrett
        
        🔗 | 
    | 
            
                 - 
            
         | Navigating Chemical Space with Latent Flows
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Guanghao Wei · Yining Huang · Chenru Duan · Yue Song · Yuanqi Du
        
        🔗 | 
    | 
            
                 - 
            
         | Equivariant Transformer Forcefields for Molecular Conformer Generation
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Rui Feng · Binghong Chen · Chao Zhang
        
        🔗 | 
    | 
            
                 - 
            
         | PathoLM: Identifying Pathogenicity From The DNA Sequence Through The Genome Foundation Model
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Sajib Acharjee Dip
        
        🔗 | 
    | 
            
                 - 
            
         | Consistent Validation for Predictive Methods in Spatial Settings
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | David Burt · Yunyi Shen · Tamara Broderick
        
        🔗 | 
    | 
            
                 - 
            
         | Local lateral connectivity is sufficient for replicating cortex-like topographical organization in deep neural networks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Xinyu Qian · Amirozhan Dehghani · Asa Borzabadifarahani · Pouya Bashivan
        
        🔗 | 
    | 
            
                 - 
            
         | Masking in Molecular Graphs Leveraging Reaction Context
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Jiannan Yang · Veronika Thost · Tengfei Ma
        
        🔗 | 
    | 
            
                 - 
            
         | SE(3)-Equivariant Diffusion Graph Nets: Synthesizing Flow Fields by Denoising Invariant Latents on Graphs
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Mario Lino · Nils Thuerey · Tobias Pfaff
        
        🔗 | 
    | 
            
                 - 
            
         | Efficient Evolutionary Search over Chemical Space with Large Language Models
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | 
                🔗14 presentersHaorui Wang · Marta Skreta · Yuanqi Du · Wenhao Gao · Lingkai Kong · Cher-Tian Ser · Felix Strieth-Kalthoff · Chenru Duan · Yuchen Zhuang · Yue Yu · Yanqiao Zhu · Alan Aspuru-Guzik · Kirill Neklyudov · Chao Zhang | 
    | 
            
                 - 
            
         | Accelerating statistical inferences in astrophysics with Neural Networks and Hamiltonian Monte Carlo
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Diego Gonzalez-Hernandez · Molly Wolfson · Joseph Hennawi
        
        🔗 | 
    | 
            
                 - 
            
         | Flexible Docking via Unbalanced Flow Matching
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Gabriele Corso · Vignesh Ram Somnath · Noah Getz · Regina Barzilay · Tommi Jaakkola · Andreas Krause
        
        🔗 | 
    | 
            
                 - 
            
         | AstroPT: Scaling Large Observation Models for Astronomy
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Michael J. Smith · Ryan Roberts · Eirini Angeloudi · Marc Huertas-Company
        
        🔗 | 
    | 
            
                 - 
            
         | NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
                )
            >
        
          link | Ewa M. Nowara · Pedro O. Pinheiro · Sai Pooja Mahajan · Omar Mahmood · Andrew Watkins · Saeed Saremi · Michael Maser
        
        🔗 | 
    | 
            
                 - 
            
         | Towards Enforcing Hard Physics Constraints in Operator Learning Frameworks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Valentin Duruisseaux · Miguel Liu-Schiaffini · Julius Berner · Anima Anandkumar
        
        🔗 | 
    | 
            
                 - 
            
         | Accounting for Selection Effects in Supernova Cosmology with Simulation-Based Inference and Hierarchical Bayesian Modelling
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Benjamin M. Boyd · Matthew Grayling · Kaisey Mandel
        
        🔗 | 
    | 
            
                 - 
            
         | PAIR: Boosting the Predictive Power of Protein Representations with a Corpus of Text Annotations
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Haonan Duan · Marta Skreta · Leonardo Cotta · Ella Rajaonson · Nikita Dhawan · Alan Aspuru-Guzik · Chris Maddison
        
        🔗 | 
    | 
            
                 - 
            
         | Bayesian Optimization for the Discovery of Redox Active Quinones
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Giacomo De Gobbi · Reyhan Yagmur · Janine Maier · Stefan Spirk · Robert Peharz
        
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         | RamanSPy: Augmenting Raman Spectroscopy Data Analysis with AI
        
        
            
        
        
            
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                    Poster
                    
                
                )
            >
        
          link | Dimitar Georgiev · Simon Pedersen · Ruoxiao Xie · Álvaro Fernández-Galiana · Molly Stevens · Mauricio Barahona
        
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         | Improving AlphaFlow for Efficient Protein Ensembles Generation
        
        
            
        
        
            
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            >
        
          link | Shaoning Li · Mingyu Li · 裕淞 王 · Xinheng He · Jian Zhang · Nanning Zheng · Pheng Ann Heng
        
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         | RNA-FrameFlow for de novo 3D RNA Backbone Design
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
            >
        
          link | Rishabh Anand · Chaitanya Joshi · Alex Morehead · Arian Jamasb · Charles Harris · Simon Mathis · Kieran Didi · Bryan Hooi · Pietro Lió
        
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         | Energy-Free Guidance of Geometric Diffusion Models for 3D Molecule Inverse Design
        
        
            
        
        
            
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          link | Aksh Garg · Jiaqi Han · Sanjay Nagaraj · Minkai Xu · Stefano Ermon
        
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         | Neural Incremental Data Assimilation
        
        
            
        
        
            
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          link | Matthieu Blanke · Ronan Fablet · Marc Lelarge
        
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         | Equation identification for fluid flows via physics-informed neural networks
        
        
            
        
        
            
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          link SlidesLive Video
 | Alexander New · Marisel Villafañe-Delgado · Charles Shugert
        
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         | Generation and human-expert evaluation of interesting research ideas using knowledge graphs and large language models
        
        
            
        
        
            
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          link SlidesLive Video
 | Xuemei Gu · Mario Krenn
        
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         | Causal Discovery over High-Dimensional Structured Hypothesis Spaces with Causal Graph Partitioning
        
        
            
        
        
            
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                    Oral
                    
                
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          link SlidesLive Video
 | Ashka Shah · Adela DePavia · Nathaniel Hudson · Ian Foster · Rick Stevens
        
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         | Integrating Chemistry Knowledge in Large Language Models via Prompt Engineering
        
        
            
        
        
            
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          link SlidesLive Video
 | Hongxuan Liu · Haoyu Yin · Zhiyao Luo · Xiaonan Wang
        
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         | Learning the boundary-to-domain mapping using Lifting Product Fourier Neural Operators for partial differential equations
        
        
            
        
        
            
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          link SlidesLive Video
 | Aditya Kashi · Arka Daw · Muralikrishnan Gopalakrishnan Meena · Hao Lu
        
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         | MolGene-E: Inverse Molecular Design to Modulate Single Cell Transcriptomics
        
        
            
        
        
            
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          link SlidesLive Video
 | Rahul Ohlan · Raswanth Murugan · Li Xie · Mohammadsadeq Mottaqi · Shuo Zhang · Lei Xie
        
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         | Filling in the Gaps: LLM-Based Structured Data Generation from Semi-Structured Scientific Data
        
        
            
        
        
            
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          link | Hanbum Ko · Hongjun Yang · Sehui Han · Sungwoong Kim · Sungbin Lim · Rodrigo S. Hormazabal
        
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         | SemioLLM: Assessing Large Language Models for Semiological Analysis in Epilepsy Research
        
        
            
        
        
            
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          link | Meghal Dani · Muthu Prakash · Zeynep Akata · Stefanie Liebe
        
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         | Basic Bayesian Optimization is Underrated for Molecule Design
        
        
            
        
        
            
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            >
        
          link SlidesLive Video
 | Austin Tripp · Jose Miguel Hernandez-Lobato
        
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         | On the Efficiency and Transferability of Inductive Mondrian Conformal Predictors for Drug-Drug Synergy
        
        
            
        
        
            
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          link SlidesLive Video
 | Arushi G K Majha
        
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         | Forecasting Smog Clouds With Deep Learning: A Proof-Of-Concept
        
        
            
        
        
            
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          link SlidesLive Video
 | Valentijn Oldenburg · Juan Cardenas-Cartagena · Matias Valdenegro-Toro
        
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                 - 
            
         | Unmixing Noise from Hawkes Process to Model Learned Physiological Events
        
        
            
        
        
            
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          link SlidesLive Video
 | Guillaume Staerman · Virginie Loison · Thomas Moreau
        
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         | Tail Extrapolation in target-aware conditional molecule generation
        
        
            
        
        
            
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          link SlidesLive Video
 | Weichi Yao · Cameron Gruich · Bryan Goldsmith · Yixin Wang
        
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         | Fast-forward FARGO:  Accelerating Protoplanetary Disk Simulations with Limited Data
        
        
            
        
        
            
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          link SlidesLive Video
 | Valentina Tardugno Poleo · David W. Hogg · Shirley Ho
        
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         | SiBBlInGS: Similarity-driven Building-Block Inference using Graphs across States
        
        
            
        
        
            
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          link | Noga Mudrik · Gal Mishne · Adam Charles
        
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         | Population Transformer: Learning Population-level Representations of Intracranial Activity
        
        
            
        
        
            
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          link | Geeling Chau · Christopher Wang · Sabera Talukder · Vighnesh Subramaniam · Saraswati Soedarmadji · Yisong Yue · Boris Katz · Andrei Barbu
        
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         | Inpainting crystal structure generations with score-based denoising
        
        
            
        
        
            
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                )
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          link | Xinzhe Dai · Peichen Zhong · Bowen Deng · Yifan Chen · Gerbrand Ceder
        
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                 - 
            
         | Population-level Dark Energy Constraints from Strong Gravitational Lensing using Simulation-Based Inference
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Sreevani Jarugula · Brian Nord · Abhijith Gandrakota · Aleksandra Ciprijanovic
        
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                 - 
            
         | Ensemble Guidance: Towards Generative 3D SBDD in Bioactive Chemical Spaces
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Charles Harris · Arian Jamasb · Pietro Lió · Tom Blundell
        
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                 - 
            
         | FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Zhaohan Meng · Zaiqiao Meng · Iadh Ounis
        
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                 - 
            
         | Meta-Designing Quantum Experiments with Language Models
        
        
            
        
        
            
                (
                
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            >
        
          link | Sören Arlt · Haonan Duan · Felix Li · Sang Michael Xie · Yuhuai Wu · Mario Krenn
        
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         | Robust Learning of Transfer Functions for Single-Cell Transcriptomics Depth Normalization
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Da Kuang · Junhyong Kim
        
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         | Variational and Explanatory Neural Networks for Encoding Cancer Profiles and Predicting Drug Responses
        
        
            
        
        
            
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                    Poster
                    
                
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          link | Tianshu Feng · Rohan Gnanaolivu · Abolfazl Safikhani · Yuanhang Liu · Jun Jiang · Nicholas Chia · Alexander Partin · Priyanka Vasanthakumari · Yitan Zhu · Chen Wang
        
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         | A Multi-View Mixture-of-Experts based on  Language and Graphs for Molecular Properties Prediction
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Victor Yukio Shirasuna · Eduardo Soares · Emilio Vital Brazil · Karen Fiorella Gutierrez · Renato Cerqueira · Seiji Takeda · Akihiro Kishimoto
        
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         | Task Addition in Multi-Task Learning by Geometrical Alignment
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Soorin Yim · Dae-Woong Jeong · Sung Moon Ko · Sumin Lee · Hyunseung Kim · Chanhui Lee · Sehui Han
        
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    | 
            
                 - 
            
         | Scaling Automated Quantum Error Correction Discovery with Reinforcement Learning
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
            >
        
          link | Jan Olle · Remmy Zen · Matteo Puviani · Florian Marquardt
        
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         | Thermodynamic Integration with Denoising Diffusion Models
        
        
            
        
        
            
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                )
            >
        
          link | Balint Mate · Tristan Bereau · François Fleuret
        
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         | Constructing gauge-invariant neural networks for scientific applications
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Emmanouil Theodosis · Demba Ba · Nima Dehmamy
        
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    | 
            
                 - 
            
         | Physics-Informed Weakly Supervised Learning for Interatomic Potentials
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Makoto Takamoto · Viktor Zaverkin · Mathias Niepert
        
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    | 
            
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         | Impact4Cast: Forecasting high-impact research topics via machine learning on evolving knowledge graphs
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Xuemei Gu · Mario Krenn
        
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    | 
            
                 - 
            
         | Learning Long Timescale in Molecular Dynamics by Nano-GPT
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Yuan Yao · wenqi zeng
        
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         | Parameter Tuning and Modeling of a Rotary Kiln using Physics-Informed Neural Networks
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | Janak Patel · Vishal Jadhav · Anirudh Deodhar · Shirish Karande · Venkataramana Runkana
        
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    | 
            
                 - 
            
         | Scalable Multi-Task Transfer Learning for Molecular Property Prediction
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Chanhui Lee · Dae-Woong Jeong · Sung Moon Ko · Sumin Lee · Hyunseung Kim · Soorin Yim · Sehui Han · Sungwoong Kim · Sungbin Lim
        
        🔗 | 
    | 
            
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         | Knowledge Graph Extraction from Total Synthesis Documents
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Andres M Bran · Zlatko Jončev · Philippe Schwaller
        
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    | 
            
                 - 
            
         | Scaling Up Diffusion and Flow-based XGBoost Models
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Jesse Cresswell · Taewoo Kim
        
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    | 
            
                 - 
            
         | AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
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          link | Adeesh Kolluru · John Kitchin
        
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    | 
            
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         | A Fast Learning-Based Surrogate of Electrical Machines using a Reduced Basis
        
        
            
        
        
            
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                    Poster
                    
                
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          link | Alejandro Ribes · Nawfal BENCHEKROUN · Théo Delagnes
        
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                 - 
            
         | Hurdle conjugate priors for scalable Tucker decomposition
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
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          link | John Hood · Aaron Schein
        
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         | Modeling Droplets Dynamics in Emulsions with Graph Neural Networks
        
        
            
        
        
            
                (
                
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          link | Giulio Ortali · Federico Toschi · Jan-Willem van de Meent
        
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         | UPS: Efficiently Building Foundation Models for PDE Solving via Cross-Modal Adaptation
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
            >
        
          link | Junhong Shen · Tanya Marwah · Ameet Talwalkar
        
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    | 
            
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         | Exploration and Application of AI in Space Science
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Xiang Zhao · You Song
        
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    | 
            
                 - 
            
         | Cell Morphology-Guided Small Molecule Generation with GFlowNets
        
        
            
        
        
            
                (
                
                    Poster
                    
                
                )
            >
        
          link | Stephen Lu · Ziqing Lu · Ehsan Hajiramezanali · Tommaso Biancalani · Yoshua Bengio · Gabriele Scalia · Michał Koziarski
        
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    | 
            
                 - 
            
         | Secondary Structure-Guided Novel Protein Sequence Generation with Latent Graph Diffusion
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Yutong Hu · Yang Tan · Andi Han · Lirong Zheng · Liang Hong · Bingxin Zhou
        
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    | 
            
                 - 
            
         | EEG2TEXT: Open Vocabulary EEG-to-Text Decoding with EEG Pre-Training and Multi-View Transformer
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Hanwen Liu · Daniel Hajialigol · Benny Antony · Aiguo Han · Xuan Wang
        
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    | 
            
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         | Scalable unsupervised alignment of metric and nonmetric structures
        
        
            
        
        
            
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            >
        
          link | Sanketh Vedula · Valentino Maiorca · Lorenzo Basile · Francesco Locatello · Alexander Bronstein
        
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    | 
            
                 - 
            
         | Variable Star Light Curves in Koopman Space
        
        
            
        
        
            
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                )
            >
        
          link | Mario Pasquato · Gaia Carenini · Nicolas Mekhaël · Vittorio Francesco Braga · Piero Trevisan · Giuseppe Bono · Yashar Hezaveh
        
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    | 
            
                 - 
            
         | Fourier Neural Operator based surrogates for $\textrm{CO}_2$ storage in realistic geologies
        
        
            
        
        
            
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                    Poster
                    
                
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            >
        
          link | 
                🔗12 presentersAnirban Chandra · Marius Koch · Suraj Pawar · Aniruddha Panda · Kamyar Azizzadenesheli · Jeroen Snippe · Faruk Alpak · Farah Hariri · Clement Etienam · Pandu Devarakota · Anima Anandkumar · Detlef Hohl | 
    | 
            
                 - 
            
         | Efficient 3D Molecular Generation with Flow Matching and Scale Optimal Transport
        
        
            
        
        
            
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                )
            >
        
          link | Ross Irwin · Alessandro Tibo · Jon Paul Janet · Simon Olsson
        
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    | 
            
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         | Cross-modality Matching and Prediction of Perturbation Responses with Labeled Gromov-Wasserstein Optimal Transport
        
        
            
        
        
            
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                    Oral
                    
                
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          link | Jayoung Ryu · Romain Lopez · Charlotte Bunne · Luca Pinello · Aviv Regev
        
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    | 
            
                 - 
            
         | Swallowing the Bitter Pill: Simplified Scalable Conformer Generation
        
        
            
        
        
            
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                )
            >
        
          link | Yuyang Wang · Ahmed Elhag · Navdeep Jaitly · Joshua M Susskind · Miguel Angel Bautista Martin
        
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    | 
            
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         | Multi-task Extension of Geometrically Aligned Transfer Encoder
        
        
            
        
        
            
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            >
        
          link | Sung Moon Ko · Sumin Lee · Dae-Woong Jeong · Hyunseung Kim · Chanhui Lee · Soorin Yim · Sehui Han
        
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    | 
            
                 - 
            
         | PINNACLE: PINN Adaptive ColLocation and Experimental points selection
        
        
            
        
        
            
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                    Oral
                    
                
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          link | Gregory Kang Ruey Lau · Apivich Hemachandra · See-Kiong Ng · Bryan Kian Hsiang Low
        
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    | 
            
                 - 
            
         | MSAGPT: Neural Prompting Protein Structure Prediction via MSA Generative Pre-Training
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Bo Chen · Zhilei Bei · Xingyi Cheng · Pan Li · Jie Tang · Le Song
        
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    | 
            
                 - 
            
         | Enhancing Peak Assignment in CNMR Spectroscopy: A Novel Approach Using Multimodal Alignment
        
        
            
        
        
            
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                    Oral
                    
                
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            >
        
          link | Hao Xu · Zhengyang Zhou · Pengyu Hong
        
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    | 
            
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         | Physics-Informed Neural Networks for Derivative-Constrained PDEs
        
        
            
        
        
            
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                    Poster
                    
                
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          link | Kentaro Hoshisashi · Carolyn Phelan · Paolo Barucca
        
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    | 
            
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         | Classification of freshwater snails of the genus Radomaniola with multimodal triplet networks
        
        
            
        
        
            
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          link | Dennis Vetter · Muhammad Ahsan · Diana Delicado · Thomas Neubauer · Thomas Wilke · Gemma Roig
        
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                 - 
            
         | TriageAgent: Towards Better Multi-Agents Collaborations for Large Language Model-Based Clinical Triage
        
        
            
        
        
            
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            >
        
          link | Meng Lu · Brandon Ho · Ren Dennis · Xuan Wang
        
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    | 
            
                 - 
            
         | EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Tong Wang · Chuan Chen
        
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    | 
            
                 - 
            
         | Exploring Neural Scaling Laws in Molecular Pretraining with Synthetic Tasks
        
        
            
        
        
            
                (
                
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            >
        
          link | Rodrigo S. Hormazabal · Seung Woo Ko · Inwan Yoo · Sehui Han · Paul Bertens
        
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    | 
            
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         | Uncertainty-aware Surrogate Models for Airfoil Flow Simulations with Denoising Diffusion Probabilistic Models
        
        
            
        
        
            
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                    Spotlight
                    
                
                )
            >
        
          link | Qiang Liu · Nils Thuerey
        
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    | 
            
                 - 
            
         | DiffusionPDE: Generative PDE-Solving Under Partial Observation
        
        
            
        
        
            
                (
                
                    Oral
                    
                
                )
            >
        
          link | Jiahe Huang · Guandao Yang · Zichen Wang · Jeong Joon Park
        
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                 - 
            
         | ScaLES: Scalable Latent Exploration Score for Pre-Trained Generative Networks
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Omer Ronen · Ahmed Imtiaz Humayun · Randall Balestriero · Richard Baraniuk · Bin Yu
        
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    | 
            
                 - 
            
         | 3D Reconstruction of Dark Matter Fields with Diffusion Models: Towards Application to Galaxy Surveys
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Core Francisco Park · Nayantara Mudur · Carolina Cuesta · Yueying Ni · Victoria Ono · Douglas Finkbeiner
        
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    | 
            
                 - 
            
         | An Advanced Physics-Informed Neural Operator for Comprehensive Design Optimization of Highly-Nonlinear Systems: An Aerospace Composites Processing Case Study
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link SlidesLive Video
 | Milad Ramezankhani · Anirudh Deodhar · Rishi Parekh · Dagnachew Birru
        
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    | 
            
                 - 
            
         | Learning cure kinetics of frontal polymerization PDEs using differentiable simulations
        
        
            
        
        
            
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            >
        
          link | Pengfei Cai · Qibang Liu · Philippe Geubelle · Rafael Gomez-Bombarelli
        
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    | 
            
                 - 
            
         | NCIDiff: Non-covalent Interaction-generative Diffusion Model for Improving Reliability of 3D Molecule Generation Inside Protein Pocket
        
        
            
        
        
            
                (
                
                    Poster
                    
                
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            >
        
          link | Joongwon Lee · Wonho Zhung · Woo Youn Kim
        
        🔗 | 
    | 
            
                 - 
            
         | Parameter-Efficient Quantized Mixture-of-Experts Meets Vision-Language Instruction Tuning for Semiconductor Electron Micrograph Analysis
        
        
            
        
        
            
                (
                
                    Spotlight
                    
                
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            >
        
          link | Sagar Srinivas Sakhinana · Sannidhi Geethan · Chidaksh Ravuru · Venkataramana Runkana
        
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    | 
            
                 - 
            
         | Grappa - A Machine Learned Molecular Mechanics Force Field
        
        
            
        
        
            
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            >
        
          link | Leif Seute · Eric Hartmann · Jan Stuehmer · Frauke Gräter
        
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    | 
            
                 - 
            
         | Benchmarking Autoregressive Conditional Diffusion Models for Turbulent Flow Simulation
        
        
            
        
        
            
                (
                
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            >
        
          link | Georg Kohl · Liwei Chen · Nils Thuerey
        
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         | Towards Reliable Uncertainty Estimates for Drug Discovery: A Large-scale Temporal Study of Probability Calibration
        
        
            
        
        
            
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          link | Hannah Friesacher · Emma Svensson · Adam Arany · Lewis Mervin · Ola Engkvist
        
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         | Spectrum-Informed Initialization for Multistage Neural Networks
        
        
            
        
        
            
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          link | Jakin Ng · Yongji Wang · Ching-Yao Lai
        
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         | Marrying Causal Representation Learning with Dynamical Systems for Science
        
        
            
        
        
            
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          link | Dingling Yao · Caroline Muller · Francesco Locatello
        
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         | Structure-based Drug Design Benchmark: Do 3D Methods Really Dominate?
        
        
            
        
        
            
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          link | Kangyu Zheng · Yingzhou Lu · Zaixi Zhang · Zhongwei Wan · Yao Ma · Marinka Zitnik · Tianfan Fu
        
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         | Equivariant Neural Diffusion for Molecule Generation
        
        
            
        
        
            
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          link | François Cornet · Grigory Bartosh · Mikkel Schmidt · Christian Andersson Naesseth
        
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         | Language Models as Tools for Research Synthesis and Evaluation
        
        
            
        
        
            
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          link | Robin Na · Abdullah Almaatouq
        
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         | Symbolic Regression with a Learned Concept Library
        
        
            
        
        
            
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          link | Arya Grayeli · Atharva Sehgal · Omar Costilla Reyes · Miles Cranmer · Swarat Chaudhuri
        
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         | Quantum circuit synthesis with diffusion models
        
        
            
        
        
            
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          link | Florian Fürruter · Gorka Muñoz-Gil · Hans Briegel
        
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         | The Scaling Law in Astronomical Time Series Data
        
        
            
        
        
            
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          link | Jiashu Pan · Yuan-Sen Ting · Jie Yu · Yang Huang · Ji-Feng Liu
        
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         | Enhancing Protein Design Robustness through Noise-Informed Sequence Design
        
        
            
        
        
            
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          link | Yehlin Cho · Sergey Ovchinnikov · Christopher Frank
        
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         | CodonMPNN for Organism Specific and Codon Optimal Inverse Folding
        
        
            
        
        
            
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          link | Hannes Stärk · Umesh Padia · Julia Balla · Cameron Diao
        
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         | Non-Differentiable Diffusion Guidance for Improved Molecular Geometry
        
        
            
        
        
            
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          link | Yuchen Shen · Chenhao Zhang · Chenghui Zhou · Sijie Fu · Newell Washburn · Barnabás Póczos
        
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         | Reinforcement Learning for Efficient Design and Control Co-optimisation of Energy Systems
        
        
            
        
        
            
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          link | Marine Cauz · Adrien Bolland · Christophe Ballif · Nicolas Wyrsch
        
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