David E. Shaw

Orcid: 0000-0001-8265-5761

Affiliations:
  • Columbia University, New York, NY, USA
  • D. E. Shaw Research


According to our database1, David E. Shaw authored at least 62 papers between 1975 and 2023.

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Bibliography

2023
A Conserved Local Structural Motif Controls the Kinetics of PTP1B Catalysis.
J. Chem. Inf. Model., July, 2023

Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J. Chem. Inf. Model., May, 2023

2022
How does a small molecule bind at a cryptic binding site?
PLoS Comput. Biol., 2022

The Specialized High-Performance Network on Anton 3.
Proceedings of the IEEE International Symposium on High-Performance Computer Architecture, 2022

2021


2020
A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery.
J. Chem. Inf. Model., 2020

AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets.
J. Chem. Inf. Model., 2020

Efficient hyperparameter optimization by way of PAC-Bayes bound minimization.
CoRR, 2020

2018
Mechanism of NMDA receptor channel block by MK-801 and memantine.
Nat., 2018

2015
Filtering, Reductions and Synchronization in the Anton 2 Network.
Proceedings of the 2015 IEEE International Parallel and Distributed Processing Symposium, 2015

2014
Membrane Interaction of Bound Ligands Contributes to the Negative Binding Cooperativity of the EGF Receptor.
PLoS Comput. Biol., 2014


Unifying on-chip and inter-node switching within the Anton 2 network.
Proceedings of the ACM/IEEE 41st International Symposium on Computer Architecture, 2014

2013
A detailed and flexible cycle-accurate Network-on-Chip simulator.
Proceedings of the 2012 IEEE International Symposium on Performance Analysis of Systems & Software, 2013

Extending the Generality of Molecular Dynamics Simulations on a Special-Purpose Machine.
Proceedings of the 27th IEEE International Symposium on Parallel and Distributed Processing, 2013

Anton: a special-purpose machine that achieves a hundred-fold speedup in biomolecular simulations.
Proceedings of the 22nd International Symposium on High-Performance Parallel and Distributed Computing, 2013

The role of cascade, a cycle-based simulation infrastructure, in designing the anton special-purpose supercomputers.
Proceedings of the 50th Annual Design Automation Conference 2013, 2013

Hardware support for fine-grained event-driven computation in Anton 2.
Proceedings of the Architectural Support for Programming Languages and Operating Systems, 2013

2012
The future of molecular dynamics simulations in drug discovery.
J. Comput. Aided Mol. Des., 2012

2011
Anton, A Special-Purpose Molecular Simulation Machine.
Proceedings of the Encyclopedia of Parallel Computing, 2011

Overcoming Communication Latency Barriers in Massively Parallel Scientific Computation.
IEEE Micro, 2011

Parallel random numbers: as easy as 1, 2, 3.
Proceedings of the Conference on High Performance Computing Networking, 2011

Tight Certification Techniques for Digit-by-Rounding Algorithms with Application to a New 1/sqrt(x) Design.
Proceedings of the 20th IEEE Symposium on Computer Arithmetic, 2011

Radix-8 Digit-by-Rounding: Achieving High-Performance Reciprocals, Square Roots, and Reciprocal Square Roots.
Proceedings of the 20th IEEE Symposium on Computer Arithmetic, 2011

2010
Improved twiddle access for fast fourier transforms.
IEEE Trans. Signal Process., 2010

Exploiting 162-Nanosecond End-to-End Communication Latency on Anton.
Proceedings of the Conference on High Performance Computing Networking, 2010

Accelerating Parallel Analysis of Scientific Simulation Data via Zazen.
Proceedings of the 8th USENIX Conference on File and Storage Technologies, 2010

2009
A 32x32x32, spatially distributed 3D FFT in four microseconds on Anton.
Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009


Anton: A Specialized Machine for Millisecond-Scale Molecular Dynamics Simulations of Proteins.
Proceedings of the 19th IEEE Symposium on Computer Arithmetic, 2009

2008
Anton, a special-purpose machine for molecular dynamics simulation.
Commun. ACM, 2008

A scalable parallel framework for analyzing terascale molecular dynamics simulation trajectories.
Proceedings of the ACM/IEEE Conference on High Performance Computing, 2008

Architectures and algorithms for millisecond-scale molecular dynamics simulations of proteins.
Proceedings of the 41st Annual IEEE/ACM International Symposium on Microarchitecture (MICRO-41 2008), 2008

Hierarchical simulation-based verification of Anton, a special-purpose parallel machine.
Proceedings of the 26th International Conference on Computer Design, 2008

High-throughput pairwise point interactions in Anton, a specialized machine for molecular dynamics simulation.
Proceedings of the 14th International Conference on High-Performance Computer Architecture (HPCA-14 2008), 2008

Incorporating flexibility in Anton, a specialized machine for molecular dynamics simulation.
Proceedings of the 14th International Conference on High-Performance Computer Architecture (HPCA-14 2008), 2008

Early formal verification of conditional coverage points to identify intrinsically hard-to-verify logic.
Proceedings of the 45th Design Automation Conference, 2008

Simulation and embedded software development for Anton, a parallel machine with heterogeneous multicore ASICs.
Proceedings of the 6th International Conference on Hardware/Software Codesign and System Synthesis, 2008

2007
Zonal methods for the parallel execution of range-limited N-body simulations.
J. Comput. Phys., 2007

2006
PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.
J. Comput. Aided Mol. Des., 2006

Molecular dynamics - Scalable algorithms for molecular dynamics simulations on commodity clusters.
Proceedings of the ACM/IEEE SC2006 Conference on High Performance Networking and Computing, 2006

2005
Erraturm - A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions.
J. Comput. Chem., 2005

A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions.
J. Comput. Chem., 2005

1998
Technology and the Future of Commerce and Finance (Abstract).
Proceedings of the VLDB'98, 1998

1987
Low-Level Image Analysis Tasks on Fine-Grained Tree-Structured SIMD Machines.
J. Parallel Distributed Comput., 1987

On the Range of Applicability of an Artificial Intelligence Machine.
Artif. Intell., 1987

1986
NON-VON's Performance on Certain Database Benchmarks.
IEEE Trans. Software Eng., 1986

Execution of OPS5 Production Systems on a Massively Parallel Machine.
J. Parallel Distributed Comput., 1986

On the application of massively parallel SIMD tree machines to certain intermediate-level vision tasks.
Comput. Vis. Graph. Image Process., 1986

SIMD Tree Algorithms for Image Correlation.
Proceedings of the 5th National Conference on Artificial Intelligence. Philadelphia, 1986

1985
The multiple-processor PPS chip of the NON-VON 3 supercomputer.
Integr., 1985

NON-VONs Applicability to Three AI Task Areas.
Proceedings of the 9th International Joint Conference on Artificial Intelligence. Los Angeles, 1985

Relational Query Processing on the Non-Von Supercomputer.
Proceedings of the Query Processing in Database Systems, 1985

1984
The semi-automatic generation of processing element control paths for highly parallel machines.
Proceedings of the 21st Design Automation Conference, 1984

SIMD and MSIMD Variants of the NON-VON Supercomputer.
Proceedings of the COMPCON'84, Digest of Papers, Twenty-Eighth IEEE Computer Society International Conference, San Francisco, California, USA, February 27, 1984

1983
Architecture and Applications of DADO: A Large-Scale Parallel Computer for Artificial Intelligence.
Proceedings of the 8th International Joint Conference on Artificial Intelligence. Karlsruhe, 1983

1982
DADO: A Tree-Structured Machine Architecture for Production Systems.
Proceedings of the National Conference on Artificial Intelligence, 1982

1981
The NON-VON Database Machine: A Brief Overview.
IEEE Database Eng. Bull., 1981

NON-VON: A Parallel Machine Architecture for Knowledge-Based Information Processing.
Proceedings of the 7th International Joint Conference on Artificial Intelligence, 1981

1980
A Relational Database Machine Architecture.
Proceedings of the Papers of the Fifth Workshop on Computer Architecture for Non-Numeric Processing, 1980

1975
Inferring LISP Programs From Examples.
Proceedings of the Advance Papers of the Fourth International Joint Conference on Artificial Intelligence, 1975


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