ICML 2024 Workshop ML4LMS Submissions

A Bayesian Approach to Adversarially Robust Life Testing
Dorina Weichert, Alexander Kister, Sebastian Houben, Gunar Ernis, Tim Wirtz
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
PLUTO: Pathology-Universal Transformer
Dinkar Juyal, Harshith Padigela, Chintan Shah, Daniel Shenker, Natalia Harguindeguy, Yi Liu, Blake Martin, Yibo Zhang, Michael Nercessian, Miles Markey, Isaac Finberg, Kelsey Luu, Daniel Borders, Syed Ashar Javed, Emma Krause, Raymond Biju, Aashish Sood, Allen Ma, Jackson Nyman, John Shamshoian et al. (13 additional authors not shown)
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
Yuanqi Du, Michael Plainer, Rob Brekelmans, Chenru Duan, Frank Noe, Carla P Gomes, Alan Aspuru-Guzik, Kirill Neklyudov
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Energy-Free Guidance of Geometric Diffusion Models for 3D Molecule Inverse Design
Sanjay Nagaraj, Jiaqi Han, Aksh Garg, Minkai Xu
- Published: 17 Jun 2024, Last Modified: 22 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Hierarchical Contrastive Learning for Enzyme Function Prediction
Soorin Yim, Doyeong Hwang, Kiyoung Kim, Sehui Han
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Benchmarking probabilistic machine learning in protein ﬁtness landscape predictions
Ningning Chen, Wenkai Han, Sai T. Reddy
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Deep Supramolecular Language Processing for Co-crystal Prediction
Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Michele R. Chierotti, Roberto Gobetto, Francesca Grisoni
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Predicting metal-protein interactions using cofolding methods: Status quo
Simon L. Dürr, Ursula Rothlisberger
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Reducing Uncertainty through Mutual Information in Structural and Systems Biology
Vincent Zaballa, Elliot E Hui
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Augmenting Evolutionary Models with Structure-based Retrieval
Yining Huang, Zuobai Zhang, Jian Tang, Debora Susan Marks, Pascal Notin
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Out-of-Distribution Validation for Bioactivity Prediction in Drug Discovery: Lessons from Materials Science
Udit Surya Saha, Michele Vendruscolo, Anne E Carpenter, Shantanu Singh, Andreas Bender, Srijit Seal
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Analysis of Atom-level pretraining with QM data for Graph Neural Networks Molecular property models
Jose Arjona-Medina, Ramil Nugmanov
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
A Recipe for Charge Density Prediction
Xiang Fu, Andrew Scott Rosen, Kyle Bystrom, Rui Wang, Albert Musaelian, Boris Kozinsky, Tess Smidt, Tommi Jaakkola
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Oral
- Readers: Everyone
Navigating Trustworthiness of Deep Learning in ∆∆G prediction : Addressing Data Bias, Model Evaluation, and Interpretation
Ruochi Zhang, Ningning Chen, Fengfeng Zhou, Xin Gao
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
On the Effectiveness of Quantum Chemistry Pre-training for Pharmacological Property Prediction
ICML 2024 Workshop ML4LMS
- Published: 17 Jun 2024, Last Modified: 17 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Batch-effect invariant graph neural networks for predicting chemotherapy response in triple-negative breast cancer patients
Asif Khan, Giuseppe Torrisi, Luciana Luque, Claudia Owczarek, Maddy Parsons, Chris Sander, Linus Schumacher
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores
Alvaro Ciudad Serrano, Adrian Morales-Pastor, Laura Malo, Isaac Filella-Merce, VICTOR GUALLAR, Alexis Molina
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Combining Graph Attention and Recurrent Neural Networks in a Variational Autoencoder for Molecular Representation Learning and Drug Design
Alex T. Müller, Kenneth Atz, Michael Reutlinger, Nicolas Zorn
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
A generative foundation model for antibody sequence understanding
ICML 2024 Workshop ML4LMS
- Published: 17 Jun 2024, Last Modified: 14 Nov 2024
- ML4LMS Poster
- Readers: Everyone
TAGMol: Target-Aware Gradient-guided Molecule Generation
Vineeth Dorna, D. Subhalingam, Keshav Kolluru, Shreshth Tuli, Mrityunjay Singh, Saurabh Singal, N M Anoop Krishnan, Sayan Ranu
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Scanning Tunneling Microscopy (STM) Image Segmentation Using Unsupervised and Few-shot Learning
Nikola Kolev, Emily Hofmann, Geoff Thornton, Max Trouton, Filippo Federici, David Gao, Steven Schofield, Taylor Stock, Neil Curson
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model
Indra Priyadarsini, Vidushi Sharma, Seiji Takeda, Akihiro Kishimoto, Lisa Hamada, Hajime Shinohara
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Future-proof vaccine design with a generative model of antibody cross-reactivity
Noor Youssef, Sarah Gurev, Hannah Rivka Pierce-Hoffman, Alexander A Cohen, Luis F Caldera, Pamela J Bjorkman, Debora Susan Marks
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
Quality-Diversity for One-Shot Biological Sequence Design
Jérémie DONA, Arthur Flajolet, Andrei Marginean, Antoine Cully, Thomas PIERROT
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone
From Laboratory to Everyday Life: Personalized Stress Prediction via Smartwatches
Batuhan Koyuncu, Aleyna Dilan Kıran, Katja Heilmann, Laith Hamid, Anja Buder, Veronika Engert, Martin Walter, Isabel Valera
- Published: 17 Jun 2024, Last Modified: 16 Jul 2024
- ML4LMS Poster
- Readers: Everyone