NeurIPS 2023 Workshop AI4Science Submissions

A Framework for Toxic PFAS Replacement based on GFlowNet and Chemical Foundation Model
Eduardo Soares, Flaviu Cipcigan, Dmitry Zubarev, Emilio Vital Brazil
- Published: 28 Oct 2023, Last Modified: 03 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
Flaviu Cipcigan, Jonathan Booth, Rodrigo Neumann Barros Ferreira, Carine Ribeiro Dos Santos, Mathias B Steiner
- Published: 28 Oct 2023, Last Modified: 01 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Lineax: unified linear solves and linear least-squares in JAX and Equinox
Jason Michael Rader, Terry Lyons, Patrick Kidger
- Published: 28 Oct 2023, Last Modified: 28 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
SE(3) Equivariant Augmented Coupling Flows
Laurence Illing Midgley, Vincent Stimper, Javier Antoran, Emile Mathieu, Bernhard Schölkopf, José Miguel Hernández-Lobato
- Published: 28 Oct 2023, Last Modified: 07 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Hypothesis Tests for Distributional Group Symmetry with Applications to Particle Physics
Kenny Chiu, Benjamin Bloem-Reddy
- Published: 28 Oct 2023, Last Modified: 07 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Language Models in Molecular Discovery
Nikita Janakarajan, Tim Erdmann, Sarathkrishna Swaminathan, Teodoro Laino, Jannis Born
- Published: 28 Oct 2023, Last Modified: 04 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Using Foundation Models to Promote Digitization and Reproducibility in Scientific Experimentation
Amol Thakkar, Andrea Giovannini, Antonio Foncubierta, Carlo Baldassari, Dimitrios Christofidellis, Federico Zipoli, Gianmarco Gabrieli, Jannis Born, Mara Graziani, Marvin Alberts, Matteo Manica, Michael Stiefel, Oliver Schilter, Teodoro Laino, Patrick W. Ruch
- Published: 28 Oct 2023, Last Modified: 08 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Reinforcement Learning-Enabled Environmentally Friendly and Multi-functional Chrome-looking Plating
Taigao Ma, Anwesha Saha, L. Jay Guo, Haozhu Wang
- Published: 28 Oct 2023, Last Modified: 03 Nov 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
Unleashing the Autoconversion Rates Forecasting: Evidential Regression from Satellite Data
Maria Carolina Novitasari, Johannes Quaas, Miguel R. D. Rodrigues
- Published: 28 Oct 2023, Last Modified: 10 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Learning Scalar Fields for Molecular Docking with Fast Fourier Transforms
Bowen Jing, Tommi Jaakkola, Bonnie Berger
- Published: 28 Oct 2023, Last Modified: 24 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
PGraphDTA: Improving Drug Target Interaction Prediction using Protein Language Models and Contact Maps
Rakesh Bal, Yijia Xiao, Wei Wang
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Machine Learning for Blockchain: Literature Review and Open Research Questions
Luyao Zhang
- Published: 28 Oct 2023, Last Modified: 04 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Electron-Derived Molecular Representation Learning for Real-World Molecular Physics
Gyoung S. Na, Chanyoung Park
- Published: 28 Oct 2023, Last Modified: 27 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
MoleCLUEs: Molecular Conformers Maximally In-Distribution for Predictive Models
Michael Maser, Natasa Tagasovska, Jae Hyeon Lee, Andrew Martin Watkins
- Published: 28 Oct 2023, Last Modified: 06 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Seeking Truth and Beauty in Flavor Physics with Machine Learning
Konstantin T. Matchev, Katia Matcheva, Pierre Ramond, Sarunas Verner
- Published: 28 Oct 2023, Last Modified: 08 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Latent Task-Specific Graph Network Simulators
Philipp Dahlinger, Niklas Freymuth, Tai Hoang, Michael Volpp, Gerhard Neumann
- Published: 28 Oct 2023, Last Modified: 09 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
XLuminA: An Auto-differentiating Discovery Framework for Super-Resolution Microscopy
Carla Rodríguez, Sören Arlt, Leonhard Möckl, Mario Krenn
- Published: 28 Oct 2023, Last Modified: 30 Nov 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
Towards LLMs as Operational Copilots for Fusion Reactors
Viraj Mehta, Joseph Abbate, Allen Wang, Andrew Rothstein, Ian Char, Jeff Schneider, Egemen Kolemen, Cristina Rea, Darren Garnier
- Published: 28 Oct 2023, Last Modified: 15 Dec 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Multiple Physics Pretraining for Physical Surrogate Models
Michael McCabe, Bruno Régaldo-Saint Blancard, Liam Holden Parker, Ruben Ohana, Miles Cranmer, Alberto Bietti, Michael Eickenberg, Siavash Golkar, Geraud Krawezik, Francois Lanusse, Mariel Pettee, Tiberiu Tesileanu, Kyunghyun Cho, Shirley Ho
- Published: 28 Oct 2023, Last Modified: 09 Dec 2023
- NeurIPS2023-AI4Science Oral
- Readers: Everyone
DynamicsDiffusion: Generating and Rare Event Sampling of Molecular Dynamic Trajectories Using Diffusion Models
Magnus Petersen, Gemma Roig, Roberto Covino
- Published: 28 Oct 2023, Last Modified: 27 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Stoichiometry Representation Learning with Polymorphic Crystal Structures
Namkyeong Lee, Heewoong Noh, Gyoung S. Na, Tianfan Fu, Jimeng Sun, Chanyoung Park
- Published: 28 Oct 2023, Last Modified: 23 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Genomic language model predicts protein co-regulation and function
Yunha Hwang, Andre Cornman, Elizabeth Kellogg, Sergey Ovchinnikov, Peter Girguis
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
ORDerly: Datasets and benchmarks for chemical reaction data
Daniel Wigh, Joe Arrowsmith, Alexander Pomberger, Kobi Felton, Alexei Lapkin
- Published: 28 Oct 2023, Last Modified: 28 Oct 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Virtual Receptors for Efficient Molecular Diffusion
Matan Halfon, Eyal Rozenberg, Ehud Rivlin, Daniel Freedman
- Published: 28 Oct 2023, Last Modified: 14 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone
Learning to Scale Logits for Temperature-Conditional GFlowNets
Minsu Kim, Joohwan Ko, Dinghuai Zhang, Ling Pan, Taeyoung Yun, Woo Chang Kim, Jinkyoo Park, Yoshua Bengio
- Published: 28 Oct 2023, Last Modified: 12 Nov 2023
- NeurIPS2023-AI4Science Poster
- Readers: Everyone