The problem of retrosynthetic planning can be framed as one player game, in which the chemist (or a computer program) works backwards from a molecular target to simpler starting materials though a series of choices regarding which reactions to perform. This game is challenging as the combinatorial space of possible cho…
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48 results for “synthesis planning”
Language models predict inorganic synthesis conditions and temperatures.
problem Limited data and heuristic approaches constrain inorganic synthesis planning.
method Language models without fine-tuning predict precursor conditions and temperatures.
result Language models achieve high accuracy in predicting synthesis conditions and temperatures.
Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural la…
MEGAN models chemical reactions as graph edits, improving synthesis planning.
problem Generating and predicting chemical reactions under constraints.
method End-to-end encoder-decoder neural model inspired by arrow pushing formalism.
result State-of-the-art accuracy in standard benchmarks for retrosynthesis prediction.
PLANS synthesizes programs from noisy inputs using neural specs and filtering.
problem Synthesizing robust programs from noisy, raw inputs.
method Hybrid model combining neural extraction and rule-based synthesis with noise filtering.
result State-of-the-art performance in diverse environments with no ground-truth training.
Retro* uses neural networks to efficiently find high-quality synthetic routes in organic chemistry.
problem Finding efficient synthetic routes in organic chemistry is challenging due to the vast search space.
method Retro* is a neural-based A*-like algorithm that learns a neural search bias to guide efficient best-first search.
result Retro* outperforms existing methods in both success rate and solution quality while being more efficient.
This paper solves steady-state planning for multichain MDPs.
problem Specifying constraints on the steady-state behavior of an agent.
method Linear programming solution for multichain MDPs.
result Optimal solutions yield stationary policies with rigorous guarantees.
Estimates causal effect of managed care plans on NYC Medicaid spending.
problem Generalizing causal estimates to a target population not well-represented by randomized studies.
method Conditional cross-design synthesis estimators combining randomized and observational data.
result Estimates causal effect of managed care plans on health care spending.
Certified guidance ensures generative models always meet planning objectives.
problem Lack of guarantees for generated outputs satisfying planning objectives.
method Certified guidance modifies generative models without retraining, ensuring outputs meet STL specifications.
result Certified guidance produces models that are always correct, unlike non-certified methods.
Hopfield networks improve reaction template prediction for few/zero-shot scenarios.
problem Predicting reaction templates for new molecules in CASP.
method Adapted Hopfield networks to associate reaction templates, molecules, and structural information.
result Significantly improved performance for templates with few or zero training examples.
Is Long Horizon Reinforcement Learning More Difficult Than Short Horizon Reinforcement Learning?cs.LG
Long horizon reinforcement learning is as hard as short horizon learning.
problem Understanding the difficulty of long horizon reinforcement learning problems.
method Introduced new concepts: ε-net for optimal policies and Online Trajectory Synthesis algorithm.
result Proved that sample complexity scales logarithmically with the planning horizon, refuting the conjecture.
Computer-assisted synthesis planning aims to help chemists find better reaction pathways faster. Finding viable and short pathways from sugar molecules to value-added chemicals can be modeled as a retrosynthesis planning problem with a catalyst allowed. This is a crucial step in efficient biomass conversion. The tradit…
Accurate MR-to-CT synthesis is a requirement for MR-only workflows in radiotherapy (RT) treatment planning. In recent years, deep learning-based approaches have shown impressive results in this field. However, to prevent downstream errors in RT treatment planning, it is important that deep learning models are only appl…
Gaussian Processes (GPs) are widely employed in control and learning because of their principled treatment of uncertainty. However, tracking uncertainty for iterative, multi-step predictions in general leads to an analytically intractable problem. While approximation methods exist, they do not come with guarantees, mak…
New method generates geolocated synthetic populations from real data.
problem Generating synthetic populations with explicit geographic coordinates.
method Mapping coordinates into a latent space using Normalizing Flows (NF), then combining with other features in a Variational Autoencoder (VAE).
result NF+VAE architecture outperforms existing methods in generating geolocated synthetic populations.
New models suggest molecules that are often unfeasible to synthesize.
problem Models suggest molecules that are difficult to synthesize.
method Used a computer-aided synthesis planning program to analyze synthesizability of molecules generated by state-of-the-art models.
result State-of-the-art models generate molecules that are often unfeasible to synthesize.
ChemCrow enhances LLMs for chemistry tasks, automating complex chemical processes.
problem Limited access to computational chemistry tools for large-language models.
method Integrating 18 expert-designed chemistry tools into an LLM (ChemCrow).
result ChemCrow autonomously plans and executes chemical syntheses and discoveries.
A benchmark evaluates ioUS-to-MR synthesis methods for brain tumor surgery.
problem Difficult interpretation of ioUS images for brain tumor surgery.
method Six generators trained under four inference regimes and two targets on public data.
result SynDiff-2.5D best preserved downstream segmentation (U_Dice=0.55).
Tree-based synthesis improves forecast accuracy in GDP and inflation.
problem Improving forecast accuracy in GDP and inflation.
method Developed a nonparametric synthesis function using regression trees.
result Tree-based synthesis leads to improved forecast accuracy.
Speech Synthesis using EEGeess.AS
Speech synthesis from EEG features using RNN.
problem Speech synthesis from EEG data.
method Recurrent Neural Network (RNN) regression model to predict acoustic features from EEG features.
result Feasibility of synthesizing speech directly from EEG features demonstrated.
SED integrates synthesis, execution, and debugging for neural program synthesis.
problem Challenges in synthesizing complex programs that match specifications.
method SED combines synthesis, execution, and debugging to improve neural program generation.
result SED reduces error rates and outperforms standard decoding methods.
The recent success of raw audio waveform synthesis models like WaveNet motivates a new approach for music synthesis, in which the entire process --- creating audio samples from a score and instrument information --- is modeled using generative neural networks. This paper describes a neural music synthesis model with fl…
System uses machine learning and automated reasoning to speed up PBE synthesis.
problem Slow synthesis in PBE due to domain-specific knowledge and large training datasets.
method Preprocess SyGuS PBE problems with a neural network to reduce search space, then use automated reasoning for faster solution.
result System outperforms all competing tools in the 2019 SyGuS Competition for the PBE Strings track by 47.65%.
The discovery of processes for the synthesis of new materials involves many decisions about process design, operation, and material properties. Experimentation is crucial but as complexity increases, exploration of variables can become impractical using traditional combinatorial approaches. We describe an iterative met…
A neural program synthesis method with iterative fix operations.
problem Creating correct programs from input-output examples.
method Combines encoder-decoder synthesis with a differentiable fixer.
result Improves synthesis accuracy by reducing discrepancies between outputs and desired outputs.
New approach generates better synthetic data for neural program synthesis.
problem Current approaches to neural program synthesis generalize poorly to real data.
method Adversarial approach to control synthetic data distributions.
result Proposed method outperforms current approaches.
This work improves autonomous racing by creating diverse opponents and adapting risk.
problem Balancing performance and safety in autonomous racing environments.
method Developed a self-play method using replica-exchange Markov chain Monte Carlo for diverse opponents and a distributionally robust bandit optimization for adaptive risk adjustment.
result Demonstrated real-time motion-planning methods achieving speeds comparable to Formula One racecars.
We prove that spherical spectral analysis and synthesis hold in Damek-Ricci spaces and derive two-radius theorems.
Guided Flows enhance sample quality in conditional image generation and text-to-speech.
problem Improving sample quality in conditional generative models.
method Integrating classifier-free guidance into Flow Matching (FM) models for Continuous Normalizing Flows (CNFs).
result Guided Flows significantly improve sample quality in conditional image generation and text-to-speech synthesis.
The Inverse Drum Machine: Source Separation Through Joint Transcription and Analysis-by-Synthesiscs.SD
Inverse Drum Machine separates drum mixes using transcription and synthesis.
problem Separating individual drum tracks from mixed recordings.
method Analysis-by-synthesis framework combining deep learning and automatic transcription.
result Separation quality comparable to supervised methods requiring isolated stems.
CrossBeam learns to search more efficiently in program synthesis.
problem Efficiently searching through vast program spaces.
method Trains a neural model to guide program synthesis, combining previously explored programs.
result CrossBeam explores much smaller portions of the program space compared to state-of-the-art methods.
Exemplar-based synthesis of geology using kernel discrepancies and generative neural networksstat.ML
We propose a framework for synthesis of geological images based on an exemplar image. We synthesize new realizations such that the discrepancy in the patch distribution between the realizations and the exemplar image is minimized. Such discrepancy is quantified using a kernel method for two-sample test called maximum m…
BOiLS optimizes circuit quality using Bayesian optimization.
problem Optimizing circuits with complex search spaces.
method Adapting Bayesian optimization to logic synthesis, using Gaussian process kernels and trust-region constrained acquisitions.
result Demonstrated superior performance in sample efficiency and QoR values.
AutoDiff combines auto-encoder and diffusion model for realistic tabular data synthesis.
problem Generating realistic synthetic tabular data with heterogeneous features.
method Employing auto-encoder architecture to handle tabular data's complexity.
result Synthetic tables from AutoDiff show good statistical fidelity and perform well in machine learning tasks.
Coupling the high-fidelity generation capabilities of label-conditional image synthesis methods with the flexibility of unconditional generative models, we propose a semantic bottleneck GAN model for unconditional synthesis of complex scenes. We assume pixel-wise segmentation labels are available during training and us…
Diffusion models outperform GANs in image synthesis quality.
problem Improving image synthesis quality using generative models.
method Developed and optimized diffusion models, and introduced classifier guidance for conditional synthesis.
result Achieved superior image synthesis quality with diffusion models, matching or exceeding GANs in FID scores.
Develops BPDS for better financial portfolio decisions.
problem Model uncertainty in financial time series forecasting.
method Bayesian dynamic modelling and predictive decision synthesis.
result Improved predictive and decision outcomes compared to traditional Bayesian analysis.
Speaker-Independent Speech-Driven Visual Speech Synthesis using Domain-Adapted Acoustic Modelseess.AS
Speech-driven visual speech synthesis involves mapping features extracted from acoustic speech to the corresponding lip animation controls for a face model. This mapping can take many forms, but a powerful approach is to use deep neural networks (DNNs). However, a limitation is the lack of synchronized audio, video, an…
WaveCycleGAN has recently been proposed to bridge the gap between natural and synthesized speech waveforms in statistical parametric speech synthesis and provides fast inference with a moving average model rather than an autoregressive model and high-quality speech synthesis with the adversarial training. However, the …
Model for directed synthesis of audio textures using multi-scale RNNs.
problem Challenges in modeling complex audio textures with traditional methods.
method Combining multi-scale RNNs with a conditioning strategy for user-directed synthesis.
result Demonstrated improved performance on various audio texture datasets.
We present a program synthesis-oriented dataset consisting of human written problem statements and solutions for these problems. The problem statements were collected via crowdsourcing and the program solutions were extracted from human-written solutions in programming competitions, accompanied by input/output examples…
Proposes a synthesis algorithm using Conformal Prediction for improved Deep Learning performance.
problem Assessing the quality of synthesised data for high-stake domains.
method Conformal Prediction framework for generating data from high-confidence feature space regions.
result Training sets extended with confident synthesised data improved Deep Learning performance by up to 61 percentage points F1-score.
InVAErt networks use data-driven methods for system synthesis and identifiability analysis.
problem Model synthesis and identifiability analysis for complex systems.
method Deterministic encoder and decoder, normalizing flow, variational encoder, loss function penalty coefficients, latent space sampling.
result Validation through various system types, demonstrating effectiveness of the framework.
Generative adversarial networks (GANs) are a recent approach to train generative models of data, which have been shown to work particularly well on image data. In the current paper we introduce a new model for texture synthesis based on GAN learning. By extending the input noise distribution space from a single vector …
New method designs fairer transport plans with uncertainty.
problem Designing fair and balanced mass transport plans.
method Hierarchical fully probabilistic design (HFPD) for transport plans.
result Optimal hyperprior for transport plans with uncertain marginals.
Improves RL planning by proposing sub-goals hierarchically.
problem Sequential planning assumption in RL.
method Divide-and-Conquer Monte Carlo Tree Search (DC-MCTS).
result Improves navigation and control tasks.
This paper improves speech synthesis using a DGP with SRU for naturalness.
problem Improving naturalness in synthetic speech.
method Deep Gaussian process with a recurrent architecture using SRU.
result SRU-DGP outperforms other models in naturalness of synthetic speech.
The study examines optimal synthesis in a radially symmetric Grushin space with conditions on the weight function.
problem Optimal synthesis in a radially symmetric Grushin space with a weight function.
method Analysis of the geometry of with a weighted Carnot-Carathéodory metric, providing conditions for Grushin-like structure, and describing optimal synthesis.
result Sufficient conditions on the weight function ensure a Grushin-like structure, and the candidate cut time coincides with the true cut time in the integrable case.