14 accepted papers
Designing enzymes with substrate-binding pockets is a critical challenge in protein engineering, as catalytic activity depends on the precise interaction between pockets and substrates. Currently, generative models dominate functional protein design but cannot model pocket-substrate interactions, wh
Recently, significant progress has been made in protein-ligand docking, especially in deep learning methods, and some benchmarks were proposed, such as PoseBench and PLINDER. However, these studies typically focus on the self-docking scenario, which is less practical in real-world applications. More…
Accurate RNA structure modeling remains difficult because RNA backbones are highly flexible, non-canonical interactions are prevalent, and experimentally determined 3D structures are comparatively scarce. We introduce RiboSphere, a framework that learns discrete geometric representations of RNA by c…
Molecular Relational Learning (MRL) is a rapidly growing field that focuses on understanding the interaction dynamics between molecules, which is crucial for applications ranging from catalyst engineering to drug discovery. Despite recent progress, earlier MRL approaches are limited to using only t…
Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling molecular data, they often struggle to capture the full comple…
Clinical trials are pivotal yet costly processes, often spanning multiple years and requiring substantial expenses, motivating predictive models to identify likely-to-fail drugs early and save resources. Recent approaches leverage deep learning to integrate multimodal data for clinical outcome predi
Scientific discoveries increasingly rely on complex multimodal reasoning based on information-intensive scientific data and domain-specific expertise. Empowered by expert-level scientific benchmarks, scientific Multimodal Large Language Models (MLLMs) hold the potential to significantly enhance this…
This paper introduces a min-max optimization formulation for the Graph Signal Denoising (GSD) problem. In this formulation, we first maximize the second term of GSD by introducing perturbations to the graph structure based on Laplacian distance and then minimize the overall loss of the GSD. By solvi…
The structural design of functional molecules, also called molecular optimization, is an essential chemical science and engineering task with important applications, such as drug discovery. Deep generative models and combinatorial optimization methods achieve initial success but still struggle with…
Structure-based drug design (SBDD) aims to discover drug candidates by finding molecules (ligands) that bind tightly to a disease-related protein (targets), which is the primary approach to computer-aided drug discovery. Recently, applying deep generative models for three-dimensional (3D) molecular…
Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of computational molecular optimizations, emphasizing high validity…
Molecule optimization is a fundamental task for accelerating drug discovery, with the goal of generating new valid molecules that maximize multiple drug properties while maintaining similarity to the input molecule. Existing generative models and reinforcement learning approaches made initial succes…
Therapeutics machine learning is an emerging field with incredible opportunities for innovation and impact. However, advancement in this field requires the formulation of meaningful tasks and careful curation of datasets. Here, we introduce Therapeutics Data Commons (TDC), the first unifying platfor…
In recent years, stochastic gradient Markov Chain Monte Carlo (SG-MCMC) methods have been raised to process large-scale dataset by iterative learning from small minibatches. However, the high variance caused by naive subsampling usually slows down the convergence to the desired posterior distributi…