Publications

1512 results for Machine Learning

Unsupervised Generative Feature Transformation via Graph Contrastive Pre-training and Multi-objective Fine-tuning
- - Wangyang Ying
  - Dongjie Wang
  - et al.
- 2024
- KDD 2024
Fragile Earth: Generative and Foundational Models for Sustainable Development
- - Emre Eftelioglu
  - Bistra Dilkina
  - et al.
- 2024
- KDD 2024
Harnessing negative data for enhancing model learning in chemistry
- - Alessandra Toniato
  - Mara Graziani
  - et al.
- 2024
- ACS Fall 2024
PFACTS: Faster solutions for forever chemicals
- - Brandi Ransom
  - Dan Sanders
  - et al.
- 2024
- ACS Fall 2024
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- - Partha Suryanarayanan
  - Shreyans Sethi
  - et al.
- 2024
- ACS Fall 2024
AI-Assisted Raman Spectral Peak Label Assignment
- 2024
- ACS Fall 2024
Atomistic simulations and machine learning approaches to investigate bromoform interactions with cell membranes: Implications for seaweed-based methane emission reduction
- - Jie Shi
  - Kevin Cheng
  - et al.
- 2024
- ACS Fall 2024
Lifecycle materials design tool
- - Brandi Ransom
  - Benjamin Wunsch
  - et al.
- 2024
- ACS Fall 2024
Effect of dataset partitioning strategies for evaluating out-of-distribution generalisation for predictive models in biochemistry
- - Raúl Fernández Díaz
  - Lam Thanh Hoang
  - et al.
- 2024
- ACS Fall 2024
Analysis of docking for binding affinity prediction
- - Raúl Fernández Díaz
  - Denis Shields
  - et al.
- 2024
- ACS Fall 2024