Regression transformer: Concurrent property prediction and conditional molecular generation
- 2022
- ACS Fall 2022
Conference paper
Publications
698 results for Generative AI
Deep learning assisted Suzuki cross coupling catalyst design
- Oliver Schilter
- Federico Zipoli
- et al.
- 2022
- ACS Fall 2022
Conference paperAccelerating Material Design with the Generative Toolkit for Scientific Discovery (GT4SD)
- Matteo Manica
- Joris Cadow
- et al.
- 2022
- ACS Fall 2022
Conference paperCASTELO — a combined machine learning and molecular modeling for drug discovery and protein-protein interaction optimization
- 2022
- ACS Fall 2022
TalkAttempting Activity Modulation by Graph-based Small-Molecule Generative Modeling: Analysis on Training and Seed Bias and Implication of AI-driven Drug Discovery
- Seung Gu Kang
- 2022
- ACS Fall 2022
TalkMPEGO: A toolkit for multi-level performance evaluation of generative models for material discovery domains
- Girmaw Abebe Tadesse
- Jannis Born
- et al.
- 2022
- KDD 2022
Workshop paperGENERATIVE ADVERSARIAL NETWORK FOR PROBABILISTIC FORECAST OF RANDOM DYNAMICAL SYSTEMS
- Kyongmin Yeo
- Zan Li
- et al.
- 2022
- SIAM Journal on Scientific Computing
PaperTowards Understanding Convergence of Simultaneous Gradient Descent-Ascent in Minimax Optimization
- Haochuan Li
- Farzan Farnia
- et al.
- 2022
- ICML 2022
PosterEntropic Causal Inference: Graph Identifiabilty
- Spencer Compton
- Kristjan Greenewald
- et al.
- 2022
- ICML 2022
PosterAccelerated Design and Deployment of Low-Carbon Concrete for Data Centers
- Xiou Ge
- Richard T. Goodwin
- et al.
- 2022
- COMPASS 2022
Conference paper