ICML 2024 Past AI for scienceTheory
ICML'24 Workshop ML for Life and Material Science: From Theory to Industry Applications
ML4LMS
- Submission deadline
- May 23, 2024, 23:59 UTC imported from OpenReview — check the website for extensions
- Submission portal
- OpenReview
- Notes
- Auto-imported from the OpenReview venue record on 2026-06-10 — please verify and enrich (topics are keyword-guessed).
Accepted papers (68)
Fetched from OpenReview (v2) on 2026-06-10.
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A Bayesian Approach to Adversarially Robust Life Testing
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A generative foundation model for antibody sequence understanding
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A Recipe for Charge Density Prediction
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AbFlex: Predicting the conformational flexibility of antibody CDRs
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Accelerating the inference of string generation-based chemical reaction models for industrial applications
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Analysis of Atom-level pretraining with QM data for Graph Neural Networks Molecular property models
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Augmenting Evolutionary Models with Structure-based Retrieval
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Batch-effect invariant graph neural networks for predicting chemotherapy response in triple-negative breast cancer patients
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Benchmarking probabilistic machine learning in protein fitness landscape predictions
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Cell Morphology-Guided Small Molecule Generation with GFlowNets
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CellFlows: Inferring Splicing Kinetics from Latent and Mechanistic Cellular Dynamics
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Chemical Language Modeling with Structured State Spaces
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Closed-Form Test Functions for Biophysical Sequence Optimization Algorithms
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CodonMPNN for Organism Specific and Codon Optimal Inverse Folding
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Combining Graph Attention and Recurrent Neural Networks in a Variational Autoencoder for Molecular Representation Learning and Drug Design
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Constructing artificial life and materials scientists with accelerated AI using Deep AndersoNN
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Deep Supramolecular Language Processing for Co-crystal Prediction
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Detecting critical treatment effect bias in small subgroups
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Doob's Lagrangian: A Sample-Efficient Variational Approach to Transition Path Sampling
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DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction
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Energy-Free Guidance of Geometric Diffusion Models for 3D Molecule Inverse Design
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Enhancing Multi-Tip Artifact Detection in STM Images Using Fourier Transform and Vision Transformers
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Equivariant Flow Matching for Molecular Conformer Generation
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EvoSBDD: Latent Evolution for Accurate and Efficient Structure-Based Drug Design
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Exploring sequence landscape of biosynthetic gene clusters with protein language models
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Finding Structure-Property Relationships for Molecular Property Predictions with Globally Explainable AI
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Flexible Docking via Unbalanced Flow Matching
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FlowBack: A Flow-matching Approach for Generative Backmapping of Macromolecules
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From Laboratory to Everyday Life: Personalized Stress Prediction via Smartwatches
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Future-proof vaccine design with a generative model of antibody cross-reactivity
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Gene-centric evaluation of causal variant prediction for DNA models
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Generalizing Microscopy Image Labeling via Layer-Matching Adversarial Domain Adaptation
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Generative acceleration of molecular dynamics simulations for solid-state electrolytes
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Generative Modeling of Molecular Dynamics Trajectories
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Graph-Based Retriever Captures the Long Tail of Biomedical Knowledge
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GraphKAN: Graph Kolmogorov Arnold Network for Small Molecule-Protein Interaction Predictions
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Hierarchical Contrastive Learning for Enzyme Function Prediction
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Hyperspectral Unmixing for Raman Spectroscopy via Physics-Constrained Autoencoders
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Improving Fragment-Based Deep Molecular Generative Models
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Improving Molecular Modeling with Geometric GNNs: an Empirical Study
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Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model
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Improving Route Development Using Convergent Retrosynthesis Planning
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Latent-Guided Equivariant Diffusion for Controlled Structure-Based De Novo Ligand Generation
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Likelihood-based fine-tuning of protein language models for few-shot fitness prediction and design
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Limitations of scRNA-seq Zero-Imputation Methods for Network Inference
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Machine learning nominal max oxygen consumption from wearable reflective pulse oximetry with density functional theory
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Mirror, Mirror on the Wall: Automating Dental Smile Analysis in Smart Mirrors with CNN and Diffusion Model
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Multi-Modal and Multi-Task Transformer for Small Molecule Drug Discovery
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Multi-Objective Guidance via Importance Sampling for Target-Aware Diffusion-based De Novo Ligand Generation
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Navigating Trustworthiness of Deep Learning in ∆∆G prediction : Addressing Data Bias, Model Evaluation, and Interpretation
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On the Effectiveness of Quantum Chemistry Pre-training for Pharmacological Property Prediction
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Out-of-Distribution Validation for Bioactivity Prediction in Drug Discovery: Lessons from Materials Science
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PLINDER: The protein-ligand interactions dataset and evaluation resource
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PLUTO: Pathology-Universal Transformer
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Predicting metal-protein interactions using cofolding methods: Status quo
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Protein language models expose viral mimicry and immune escape
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Protein Language Models in Directed Evolution
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Quality-Diversity for One-Shot Biological Sequence Design
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RamanSPy: Augmenting Raman Spectroscopy Data Analysis with AI
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Reducing Uncertainty through Mutual Information in Structural and Systems Biology
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RGFN: Synthesizable Molecular Generation Using GFlowNets
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Robustness of Explainable Artificial Intelligence in Industrial Process Modelling
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Scanning Tunneling Microscopy (STM) Image Segmentation Using Unsupervised and Few-shot Learning
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Score-Based Generative Models For Binding Peptide Backbones
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Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores
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Structural activity prediction models recover known binding modes (Poster abstract)
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TAGMol: Target-Aware Gradient-guided Molecule Generation
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Towards Linking Graph Topology to Model Performance for Biomedical Knowledge Graph Completion