Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model
- Jannis Born
- Tien Huynh
- et al.
- 2022
- ACS Spring 2022
Publications
This is our catalog of publications authored by IBM researchers, in collaboration with the global research community. It’s an ever-growing body of work that shows why IBM is one of the most important contributors to modern computing.
Date
Featured collections
Popular topics
- Materials Discovery
3421 results for Materials Discovery
Toward Human-AI Co-creation to Accelerate Material Discovery
- Dmitry Zubarev
- Carlos Raoni De Alencar Mendes
- et al.
- 2022
- NeurIPS 2022
An Empirical Evaluation of Zeroth-Order Optimization Methods on AI-driven Molecule Optimization
- Elvin Lo
- Pin-Yu Chen
- 2022
- NeurIPS 2022
Regression Transformer: Concurrent Conditional Generation and Regression by Blending Numerical and Textual Tokens
- 2022
- ICLR 2022
Prediction of CO2 Adsorption in Nano-Pores with Graph Neural Networks
- GUOJING CONG
- Anshul Gupta
- et al.
- 2022
- AAAI 2022
Characterizing the Latent Space of Molecular Deep Generative Models with Persistent Homology Metrics
- Yair Schiff
- Payel Das
- et al.
- 2020
- NeurIPS 2020
Completion of partial reaction equations
- Alain Vaucher
- Philippe Schwaller
- et al.
- 2020
- NeurIPS 2020
Reprogramming Language Models for Molecular Representation Learning
- Ria Vinod
- Pin-Yu Chen
- et al.
- 2020
- NeurIPS 2020
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
Nano-Material Configuration Design with Deep Surrogate Langevin Dynamics
- Thanh V. Nguyen
- Youssef Mroueh
- et al.
- 2020
- ICLR 2020