11 citations · 23 across the 16 of their papers we have counts for
12 papers · 1 filter
Native Multi-Dimensional Subquadratic Operators via Input Dependent Long Convolutions
David R. Wessels, Farhad Ramezanghorbani, Alireza Moradzadeh +9
Subquadratic alternatives to attention require compromises when applied to multi-dimensional data: standard convolutions lack global receptive fields and input dependency, while re…
Probabilistic Contrastive Pretraining for Multi-task ADME Property Prediction
Yifan Xue, Srimukh Prasad Veccham, Saee Paliwal +2
Accurate prediction of absorption, distribution, metabolism, and excretion (ADME) properties is critical to drug discovery, but remains challenging because ADME endpoints are noisy…
Multitask finetuning and acceleration of chemical pretrained models for small molecule drug property prediction
Matthew Adrian, Yunsie Chung, Kevin Boyd +3
Chemical pretrained models, sometimes referred to as foundation models, are receiving considerable interest for drug discovery applications. The general chemical knowledge extracte…
Exploring Synthesizable Chemical Space with Iterative Pathway Refinements
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +5
A well-known pitfall of molecular generative models is that they are not guaranteed to generate synthesizable molecules. Existing solutions for this problem often struggle to effec…
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
Meng Liu, Karl Leswing, Simon K. S. Chu +19
Protein-ligand binding affinity prediction is essential for drug discovery and toxicity assessment. While machine learning (ML) promises fast and accurate predictions, its progress…
Applications of Modular Co-Design for De Novo 3D Molecule Generation
Danny Reidenbach, Filipp Nikitin, Olexandr Isayev +1
De novo 3D molecule generation is a pivotal task in drug discovery. However, many recent geometric generative models struggle to produce high-quality 3D structures, even if they ma…
GenMol: A Drug Discovery Generalist with Discrete Diffusion
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +6
Drug discovery is a complex process that involves multiple stages and tasks. However, existing molecular generative models can only tackle some of these tasks. We present Generalis…
Molecule Generation with Fragment Retrieval Augmentation
Seul Lee, Karsten Kreis, Srimukh Prasad Veccham +5
Fragment-based drug discovery, in which molecular fragments are assembled into new molecules with desirable biochemical properties, has achieved great success. However, many fragme…
BioNeMo Framework: a modular, high-performance library for AI model development in drug discovery
Peter St. John, Dejun Lin, Polina Binder +89
Artificial Intelligence models encoding biology and chemistry are opening new routes to high-throughput and high-quality in-silico drug development. However, their training increas…
Want to train KANS at scale? Now UKAN!
Alireza Moradzadeh, Srimukh Prasad Veccham, Lukasz Wawrzyniak +2
Kolmogorov-Arnold Networks (KANs) have recently emerged as a powerful alternative to traditional multilayer perceptrons. However, their reliance on predefined, bounded grids restri…
DualBind: A Dual-Loss Framework for Protein-Ligand Binding Affinity Prediction
Meng Liu, Saee Gopal Paliwal
Accurate prediction of protein-ligand binding affinities is crucial for drug development. Recent advances in machine learning show promising results on this task. However, these me…
LinkLogic: A New Method and Benchmark for Explainable Knowledge Graph Predictions
Niraj Kumar-Singh, Gustavo Polleti, Saee Paliwal +1
While there are a plethora of methods for link prediction in knowledge graphs, state-of-the-art approaches are often black box, obfuscating model reasoning and thereby limiting the…