Hessian Reparametrization for Coarse-grained Energy Minimization
- Nima Dehmamy
- Csaba Both
- et al.
- 2024
- ICLR 2024
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443 results for Accelerated Discovery
Feature Importance Random Search for Hyperparameter Optimization of Data-Consistent Model Inversion
- Stephen Obonyo
- Isaiah Onando Mulang’
- et al.
- 2023
- NeurIPS 2023
Toward Human-AI Co-creation to Accelerate Material Discovery
- Dmitry Zubarev
- Carlos Raoni De Alencar Mendes
- et al.
- 2022
- NeurIPS 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
Data augmentation strategies to improve reaction yield predictions and estimate uncertainty
- Philippe Schwaller
- Alain Vaucher
- et al.
- 2020
- NeurIPS 2020
PaccMannRL on SARS-CoV-2: Designing antiviral candidates with conditional generative models
- Jannis Born
- Matteo Manica
- et al.
- 2020
- ICML 2020
A Mamba-Based Foundation Model for Chemistry
- 2024
- NeurIPS 2024
Automated, LLM enabled extraction of synthesis details for reticular materials from scientific literature
- 2024
- NeurIPS 2024
Learning to Optimize Molecules with a Chemical Language Model
- Jerret Ross
- Samuel Hoffman
- et al.
- 2024
- NeurIPS 2024