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17,191 papers
De novo peptide sequencing has moved from dynamic programming over hand-designed or generative scores to large transformers that learn the task end to end. We present NovoCRF, a conditional random field (CRF) whose states are prefix masses, so that its paths are exactly the peptides within +/-0.06 Da of the precursor m...
Alternating online mirror descent (AltOMD) is a simple learning rule for zero-sum games, which improves upon simultaneous OMD numerically and theoretically. Previous work obtained $O(T^{1/3})$ and $O(T^{1/5})$ regret bounds for AltOMD, by leveraging modified-energy-function-based analyses. However, settling whether Alt...
Implicit generative models based on deep neural networks have revolutionized many scientific fields, from weather research to language generation. They successfully model complex random objects arising in real-world problems. In this work, we propose a sample-efficient training mechanism for these models. Our approach...
A model-based bootstrap is proposed: an initial chain forwards fitted means, bootstrap chains are refitted on fixed-center bootstrap data while forwarding their mean prediction, and a target-stage future error enters a studentized prediction root, and results support improved endpoint prediction in the tested setting.
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Flood peak depth on normally dry land governs damage and risk to life, but is observed only sparsely, by post-event high-water mark (HWM) surveys, and depth derived from satellite flood extent is produced after the event and inherits the vertical error of the digital elevation model (DEM) it is computed from. Deep-lear...
We provide the first computationally efficient, differentially private algorithms for agnostically learning halfspaces. In particular, we study three different settings of agnostic learning: improper learning under Gaussian and log-concave marginals; proper learning under Gaussian marginals; and semi-agnostic learning...
Scientific discovery requires plausible designs spanning useful trade-offs among competing properties: a molecule with strong binding affinity, for example, may be difficult to synthesize. Pretrained generative models, e.g., flow and diffusion generators, provide a foundation for proposing such designs, but steering th...
We address the problem of learning generative priors over high-dimensional latent variables from indirect, noisy observations, with a focus on continuous heterogeneity in cryo-electron microscopy (cryo-EM). In this setting, 3D atomic structures $x \in \mathbb{R}^{3N_a}$ are never directly observed and must be inferred...
Distribution shifts, including covariate shifts, are ubiquitous in real-world applications of machine learning. Empirical evidence suggests that, across a variety of models with and without downstream adaptation, ensembles tend to be more robust to covariate shift than single models. We extend the theory of covariate s...
Two methods are presented that perturb a given learning rate schedule in stochastic gradient descent with cross entropy loss. Both methods use an extra forward pass to estimate various derivatives of the minibatch loss. The first method selects a value $\eta$ by linearising the softmax values and minimizing the squ...
Mixture-of-Experts (MoE) models are widely deployed in modern machine learning. However, few convergence guarantees exist for gradient-based training of MoEs: the objective is nonconvex, and even simple mixtures trap first-order methods in spurious local optima. We analyze a canonical gated mixture featuring linear exp...
Many scientific simulations are computationally expensive, limiting their use in simulation-based inference, uncertainty quantification, and decision making. We introduce macrocanonical generator networks, a framework for learning fast, data-efficient neural surrogates for amortized simulation of stationary physical pr...
A Blog post by Ai2 on Hugging Face
Research Manager Mike Walker reflects on a career spanning hacker culture, cybersecurity, and AI, sharing lessons about trust, teamwork, leadership, and why solving difficult problems requires curiosity, judgment, agility—and an understanding of the rules. The post Learn the rules: The hacker mindset appeared first on Microsoft Research.
Learn how Google Antigravity and our Cheminformatics Skills accelerate drug discovery workflows, search compounds, and propose novel rigidified macrocycles.
Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.
Prabha Jha used her experience with MIT Open Learning’s program for senior executives to develop AI solutions for her employer, Verizon, and to write a book.
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