37 citations · 173 across the 23 of their papers we have counts for
11 papers · 1 filter
GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidance
Jiri Navratil, Jarret Ross, Payel Das +4
The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology…
Multi-Scale Representation Learning for Protein Fitness Prediction
Zuobai Zhang, Pascal Notin, Yining Huang +5
Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experime…
Larimar: Large Language Models with Episodic Memory Control
Payel Das, Subhajit Chaudhury, Elliot Nelson +10
Efficient and accurate updating of knowledge stored in Large Language Models (LLMs) is one of the most pressing research challenges today. This paper presents Larimar - a novel, br…
Efficient Equivariant Transfer Learning from Pretrained Models
Sourya Basu, Pulkit Katdare, Prasanna Sattigeri +4
Efficient transfer learning algorithms are key to the success of foundation models on diverse downstream tasks even with limited data. Recent works of Basu et al. (2023) and Kaba e…
Pre-Training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction
Zuobai Zhang, Minghao Xu, Aurélie Lozano +3
Self-supervised pre-training methods on proteins have recently gained attention, with most approaches focusing on either protein sequences or structures, neglecting the exploration…
Equi-Tuning: Group Equivariant Fine-Tuning of Pretrained Models
Sourya Basu, Prasanna Sattigeri, Karthikeyan Natesan Ramamurthy +4
We introduce equi-tuning, a novel fine-tuning method that transforms (potentially non-equivariant) pretrained models into group equivariant models while incurring minimum los…
Cloud-Based Real-Time Molecular Screening Platform with MolFormer
Brian Belgodere, Vijil Chenthamarakshan, Payel Das +9
With the prospect of automating a number of chemical tasks with high fidelity, chemical language processing models are emerging at a rapid speed. Here, we present a cloud-based rea…
Accelerating Material Design with the Generative Toolkit for Scientific Discovery
Matteo Manica, Jannis Born, Joris Cadow +21
With the growing availability of data within various scientific domains, generative models hold enormous potential to accelerate scientific discovery. They harness powerful represe…
Learning Geometrically Disentangled Representations of Protein Folding Simulations
N. Joseph Tatro, Payel Das, Pin-Yu Chen +2
Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative…
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model
Samuel C. Hoffman, Vijil Chenthamarakshan, Dmitry Yu. Zubarev +2
Photo-acid generators (PAGs) are compounds that release acids ( ions) when exposed to light. These compounds are critical components of the photolithography processes that are…
Large-Scale Chemical Language Representations Capture Molecular Structure and Properties
Jerret Ross, Brian Belgodere, Vijil Chenthamarakshan +3
Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine…